RN9893

CAT: 0127-BUP07689-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP07689-01Size:5 mg

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CAS Number

1803003-68-0

Synonyms

RN9893 Hydrochloride, RN 9893 HCl, RN-9893 HCl, RN-9893, RN-9893 Hydrochloride, RN 9893 Hydrochloride

Purity

=98%

Smiles

C(NC1=CC=C(S(=O)(=O)N2CCN(C(C)C)CC2)C=C1)(=O)C3=C(N(=O)=O)C=C(C(F)(F)F)C=C3

Chemical Information

RN-9893

structure in first source

CAS Number	1803003-68-0
PubChem CID	121513880
IUPAC Name	2-nitro-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide
Molecular Formula	C21H23F3N4O5S
Molecular Weight	500.5
XLogP	3.2
Topological Polar Surface Area	124
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Heavy Atom Count	34
Formal Charge	0
Complexity	827

SMILES

CC(C)N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C21H23F3N4O5S/c1-14(2)26-9-11-27(12-10-26)34(32,33)17-6-4-16(5-7-17)25-20(29)18-8-3-15(21(22,23)24)13-19(18)28(30)31/h3-8,13-14H,9-12H2,1-2H3,(H,25,29)

InChIKey

KORKKQLDGMHNKO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1803003-68-0

CID: 121513880

Formula: C21H23F3N4O5S

MW: 500.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	500.5
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	500.13412551
Monoisotopic Mass	500.13412551
Topological Polar Surface Area	124 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	827
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
M34399-01	RN9893
561416	RN9893 HCl

RN9893

Chemical Information

Alternative Products

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