VU0546110

CAT: 1596-AR-V07089-02Size: 25 UnitsDry Ice: NoHazardous: No

1 / 1

CAT#:1596-AR-V07089-02Size:25 Units

Selected

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

Quick Request Actions

CAS Number

1421523-00-3

Molecular Formula

C24H31NO4S2

Molecular Weight

461.64

API Name

VU0546110

Chemical Information

2-(4-(Isopropylsulfonyl)phenyl)-1-(4-(((4-methoxyphenyl)thio)methyl)piperidin-1-yl)ethanone

CAS Number	1421523-00-3
PubChem CID	71800954
IUPAC Name	1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
Molecular Formula	C24H31NO4S2
Molecular Weight	461.6
XLogP	4.3
Topological Polar Surface Area	97.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Heavy Atom Count	31
Formal Charge	0
Complexity	652

SMILES

CC(C)S(=O)(=O)C1=CC=C(C=C1)CC(=O)N2CCC(CC2)CSC3=CC=C(C=C3)OC

InChI

InChI=1S/C24H31NO4S2/c1-18(2)31(27,28)23-10-4-19(5-11-23)16-24(26)25-14-12-20(13-15-25)17-30-22-8-6-21(29-3)7-9-22/h4-11,18,20H,12-17H2,1-3H3

InChIKey

IUFAHCWQEABYHO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1421523-00-3

CID: 71800954

Formula: C24H31NO4S2

MW: 461.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	461.6
XLogP3	4.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	461.16945082
Monoisotopic Mass	461.16945082
Topological Polar Surface Area	97.4 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	652
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

Catalog	Name
HY-164911-01	VU0546110