(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide

C19H18ClN3O3S3 — CID 94016494

IUPAC(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
SMILESCC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C19H18ClN3O3S3/c1-2-17(28-15-7-3-13(20)4-8-15)18(24)22-14-5-9-16(10-6-14)29(25,26)23-19-21-11-12-27-19/h3-12,17H,2H2,1H3,(H,21,23)(H,22,24)/t17-/m0/s1
InChIKeyBRKNIJPBTZGYBW-KRWDZBQOSA-N
MW468.03 g/mol
LogP5.11
Rot. Bonds8

About (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide

(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide (PubChem CID 94016494) has the molecular formula C19H18ClN3O3S3 and a molecular weight of 468.03 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
PubChem CID94016494
Molecular FormulaC19H18ClN3O3S3
Molecular Weight468.03 g/mol
Exact Mass467.02
IUPAC Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
SMILESCC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C19H18ClN3O3S3/c1-2-17(28-15-7-3-13(20)4-8-15)18(24)22-14-5-9-16(10-6-14)29(25,26)23-19-21-11-12-27-19/h3-12,17H,2H2,1H3,(H,21,23)(H,22,24)/t17-/m0/s1
InChIKeyBRKNIJPBTZGYBW-KRWDZBQOSA-N
XLogP5.11
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.03
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 40964488
(2S)-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(4-chlorophenyl)sulfanylbutanamide
CID 30386688
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 94018758
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]butanamide
CID 93487348
(2S)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 783874
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
CID 28573679
(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-[(4-methoxyphenyl)sulfamoyl]phenyl]butanamide
CID 93486492
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 93486819
ethane;4-hydroxy-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 90981855
2-(4-chlorophenyl)sulfanyl-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]butanamide
CID 43876896

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide (CID 94016494) is (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide is CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide?
The InChIKey is BRKNIJPBTZGYBW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18ClN3O3S3/c1-2-17(28-15-7-3-13(20)4-8-15)18(24)22-14-5-9-16(10-6-14)29(25,26)23-19-21-11-12-27-19/h3-12,17H,2H2,1H3,(H,21,23)(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide?
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide has a molecular weight of 468.03 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 94016494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).