MPT0B390

CAT: 0127-BUP11655-04Size: 25 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP11655-04Size:25 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

1817802-18-8

Purity

=98%

Smiles

COc1ccc(cc1)S(=O)(=O)N1CCc2cc(\C=C\C(=O)NO)cnc12

Chemical Information

CID 118445158

CAS Number	1817802-18-8
PubChem CID	118445158
IUPAC Name	(E)-N-hydroxy-3-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
Molecular Formula	C17H17N3O5S
Molecular Weight	375.4
XLogP	1.1
Topological Polar Surface Area	117
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	26
Formal Charge	0
Complexity	625

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N2CCC3=C2N=CC(=C3)/C=C/C(=O)NO

InChI

InChI=1S/C17H17N3O5S/c1-25-14-3-5-15(6-4-14)26(23,24)20-9-8-13-10-12(11-18-17(13)20)2-7-16(21)19-22/h2-7,10-11,22H,8-9H2,1H3,(H,19,21)/b7-2+

InChIKey

QPXOAQWHONRALN-FARCUNLSSA-N

Chemical Structure

2D Structure

CAS: 1817802-18-8

CID: 118445158

Formula: C17H17N3O5S

MW: 375.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	375.4
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	375.08889182
Monoisotopic Mass	375.08889182
Topological Polar Surface Area	117 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	625
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes