(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide

C21H20ClN3O3S2 — CID 28573679

IUPAC(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
SMILESCC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1
InChIInChI=1S/C21H20ClN3O3S2/c1-2-20(29-18-9-5-15(22)6-10-18)21(26)24-16-7-11-19(12-8-16)30(27,28)25-17-4-3-13-23-14-17/h3-14,20,25H,2H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyQNKSIQISDANVIR-FQEVSTJZSA-N
MW462.00 g/mol
LogP5.05
Rot. Bonds8

About (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide

(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide (PubChem CID 28573679) has the molecular formula C21H20ClN3O3S2 and a molecular weight of 462.00 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
PubChem CID28573679
Molecular FormulaC21H20ClN3O3S2
Molecular Weight462.00 g/mol
Exact Mass461.06
IUPAC Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
SMILESCC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1
InChIInChI=1S/C21H20ClN3O3S2/c1-2-20(29-18-9-5-15(22)6-10-18)21(26)24-16-7-11-19(12-8-16)30(27,28)25-17-4-3-13-23-14-17/h3-14,20,25H,2H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyQNKSIQISDANVIR-FQEVSTJZSA-N
XLogP5.05
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.00
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(4-chlorophenyl)sulfanylbutanamide
CID 30386688
2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 43908489
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]butanamide
CID 93487348
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 94018758
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]butanamide
CID 93486492
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]butanamide
CID 30392462
2-(4-chlorophenyl)sulfanyl-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]butanamide
CID 43905356
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 94016494
(2S)-2-(3-chlorophenoxy)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
CID 93486859
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 99950175
2-(4-chlorophenyl)sulfanyl-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]butanamide
CID 43876896
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea
CID 25041089

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide (CID 28573679) is (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide is CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide?
The InChIKey is QNKSIQISDANVIR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20ClN3O3S2/c1-2-20(29-18-9-5-15(22)6-10-18)21(26)24-16-7-11-19(12-8-16)30(27,28)25-17-4-3-13-23-14-17/h3-14,20,25H,2H2,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide?
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide has a molecular weight of 462.00 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 28573679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).