(2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride

C15H24ClN3O4S2 — CID 119331476

IUPAC(2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCOc1ccc(NC(=O)[C@@H](N)CCSC)cc1S(=O)(=O)NC1CC1.Cl
InChIInChI=1S/C15H23N3O4S2.ClH/c1-22-13-6-5-11(17-15(19)12(16)7-8-23-2)9-14(13)24(20,21)18-10-3-4-10;/h5-6,9-10,12,18H,3-4,7-8,16H2,1-2H3,(H,17,19);1H/t12-;/m0./s1
InChIKeyALHWUKZFSXHRSL-YDALLXLXSA-N
MW409.96 g/mol
LogP1.58
Rot. Bonds9

About (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119331476) has the molecular formula C15H24ClN3O4S2 and a molecular weight of 409.96 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119331476
Molecular FormulaC15H24ClN3O4S2
Molecular Weight409.96 g/mol
Exact Mass409.09
IUPAC Name(2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCOc1ccc(NC(=O)[C@@H](N)CCSC)cc1S(=O)(=O)NC1CC1.Cl
InChIInChI=1S/C15H23N3O4S2.ClH/c1-22-13-6-5-11(17-15(19)12(16)7-8-23-2)9-14(13)24(20,21)18-10-3-4-10;/h5-6,9-10,12,18H,3-4,7-8,16H2,1-2H3,(H,17,19);1H/t12-;/m0./s1
InChIKeyALHWUKZFSXHRSL-YDALLXLXSA-N
XLogP1.58
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-2-methylpropanamide;hydrochloride
CID 119331466
(2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119286170
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717
4-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]butanamide
CID 119331495
1-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]cyclopropane-1-carboxamide
CID 119797467
2-(aminomethyl)-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119797494
1-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]cyclohexane-1-carboxamide
CID 119331491
(2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119334441
(2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride
CID 119331442
(2R)-2-amino-N-(6-methoxy-3-pyridinyl)-4-methylsulfanylbutanamide
CID 104906808
1-[[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122085287
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119331476) is (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride is COc1ccc(NC(=O)[C@@H](N)CCSC)cc1S(=O)(=O)NC1CC1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is ALHWUKZFSXHRSL-YDALLXLXSA-N. The full InChI is InChI=1S/C15H23N3O4S2.ClH/c1-22-13-6-5-11(17-15(19)12(16)7-8-23-2)9-14(13)24(20,21)18-10-3-4-10;/h5-6,9-10,12,18H,3-4,7-8,16H2,1-2H3,(H,17,19);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 409.96 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119331476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).