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

C19H19N3O4S3 — CID 93486819

IUPAC(2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIInChI=1S/C19H19N3O4S3/c1-13(28-16-7-5-15(26-2)6-8-16)18(23)21-14-3-9-17(10-4-14)29(24,25)22-19-20-11-12-27-19/h3-13H,1-2H3,(H,20,22)(H,21,23)/t13-/m0/s1
InChIKeyLPHIBYJZQQHFRA-ZDUSSCGKSA-N
MW449.58 g/mol
LogP4.07
Rot. Bonds8

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

(2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 93486819) has the molecular formula C19H19N3O4S3 and a molecular weight of 449.58 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
PubChem CID93486819
Molecular FormulaC19H19N3O4S3
Molecular Weight449.58 g/mol
Exact Mass449.05
IUPAC Name(2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIInChI=1S/C19H19N3O4S3/c1-13(28-16-7-5-15(26-2)6-8-16)18(23)21-14-3-9-17(10-4-14)29(24,25)22-19-20-11-12-27-19/h3-13H,1-2H3,(H,20,22)(H,21,23)/t13-/m0/s1
InChIKeyLPHIBYJZQQHFRA-ZDUSSCGKSA-N
XLogP4.07
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 40964488
2-(6-methoxynaphthalen-2-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 54612936
(2S)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 41326927
2-(4-methoxyphenyl)-2-sulfanylidene-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 25048712
(2S)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 783874
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 94016494
2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]propanamide
CID 46762832
2-(4-ethoxyphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 53267177
4-(4-methoxyphenyl)-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 108796477
2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 5171518
(2S)-2-(4-phenylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 42561538
2-(3-methoxyphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 43910258

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide (CID 93486819) is (2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide is COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is LPHIBYJZQQHFRA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O4S3/c1-13(28-16-7-5-15(26-2)6-8-16)18(23)21-14-3-9-17(10-4-14)29(24,25)22-19-20-11-12-27-19/h3-13H,1-2H3,(H,20,22)(H,21,23)/t13-/m0/s1.
What are the key properties of (2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 449.58 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 93486819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).