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

C14H18N4O3S3 — CID 119341542

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(S(=O)(=O)Nc2nccs2)c1
InChIInChI=1S/C14H18N4O3S3/c1-22-7-5-12(15)13(19)17-10-3-2-4-11(9-10)24(20,21)18-14-16-6-8-23-14/h2-4,6,8-9,12H,5,7,15H2,1H3,(H,16,18)(H,17,19)/t12-/m0/s1
InChIKeyDDCZAQSERBRERC-LBPRGKRZSA-N
MW386.52 g/mol
LogP1.96
Rot. Bonds8

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

(2S)-2-amino-4-methylsulfanyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide (PubChem CID 119341542) has the molecular formula C14H18N4O3S3 and a molecular weight of 386.52 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
PubChem CID119341542
Molecular FormulaC14H18N4O3S3
Molecular Weight386.52 g/mol
Exact Mass386.05
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(S(=O)(=O)Nc2nccs2)c1
InChIInChI=1S/C14H18N4O3S3/c1-22-7-5-12(15)13(19)17-10-3-2-4-11(9-10)24(20,21)18-14-16-6-8-23-14/h2-4,6,8-9,12H,5,7,15H2,1H3,(H,16,18)(H,17,19)/t12-/m0/s1
InChIKeyDDCZAQSERBRERC-LBPRGKRZSA-N
XLogP1.96
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-2-methyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 120502083
3-amino-2-methyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide;hydrochloride
CID 120502082
4-amino-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pentanamide
CID 120563834
(2R)-2-amino-4-methylsulfanyl-N-(3-sulfamoylphenyl)butanamide
CID 104906786
4-amino-3-methoxy-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 120594010
2-amino-2-methyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pentanamide;hydrochloride
CID 119814954
(2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262501
3-(ethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 114263537
1-amino-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119341551
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
3-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 25044262

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide (CID 119341542) is (2S)-2-amino-4-methylsulfanyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide is CSCC[C@H](N)C(=O)Nc1cccc(S(=O)(=O)Nc2nccs2)c1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide?
The InChIKey is DDCZAQSERBRERC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N4O3S3/c1-22-7-5-12(15)13(19)17-10-3-2-4-11(9-10)24(20,21)18-14-16-6-8-23-14/h2-4,6,8-9,12H,5,7,15H2,1H3,(H,16,18)(H,17,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide has a molecular weight of 386.52 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 119341542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).