(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide

C27H28ClN3O5S2 — CID 87460748

IUPAC(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
SMILESCC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)CNC(=O)[C@@H](CS)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C27H28ClN3O5S2/c1-18(32)31-38(35,36)25-8-3-2-7-24(25)21-11-9-19(10-12-21)15-29-26(33)16-30-27(34)22(17-37)13-20-5-4-6-23(28)14-20/h2-12,14,22,37H,13,15-17H2,1H3,(H,29,33)(H,30,34)(H,31,32)/t22-/m1/s1
InChIKeyIYJKFAPIWXUJLQ-JOCHJYFZSA-N
MW574.12 g/mol
LogP3.35
Rot. Bonds11

About (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide

(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide (PubChem CID 87460748) has the molecular formula C27H28ClN3O5S2 and a molecular weight of 574.12 g/mol. Its IUPAC name is (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
PubChem CID87460748
Molecular FormulaC27H28ClN3O5S2
Molecular Weight574.12 g/mol
Exact Mass573.12
IUPAC Name(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
SMILESCC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)CNC(=O)[C@@H](CS)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C27H28ClN3O5S2/c1-18(32)31-38(35,36)25-8-3-2-7-24(25)21-11-9-19(10-12-21)15-29-26(33)16-30-27(34)22(17-37)13-20-5-4-6-23(28)14-20/h2-12,14,22,37H,13,15-17H2,1H3,(H,29,33)(H,30,34)(H,31,32)/t22-/m1/s1
InChIKeyIYJKFAPIWXUJLQ-JOCHJYFZSA-N
XLogP3.35
TPSA121.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.12
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
CID 87165642
N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide
CID 91266390
(2S)-N-[2-[butanoyl-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
CID 87165870
(2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
CID 87670182
N-[3-[[3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]butanamide
CID 91395093
N-[(3-chlorophenyl)methyl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide
CID 9209869
N-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4-methylbenzamide
CID 46651307
(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 54263811
N-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]-N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide
CID 87165832
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721
N-[(3-chlorophenyl)methyl]-2-ethylbutanamide
CID 17071149
N-[[4-[2-[3-[3-(methanesulfonamidomethyl)phenyl]phenyl]phenyl]phenyl]methyl]acetamide
CID 173090608

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide?
The IUPAC name of (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide (CID 87460748) is (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide is CC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)CNC(=O)[C@@H](CS)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide?
The InChIKey is IYJKFAPIWXUJLQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H28ClN3O5S2/c1-18(32)31-38(35,36)25-8-3-2-7-24(25)21-11-9-19(10-12-21)15-29-26(33)16-30-27(34)22(17-37)13-20-5-4-6-23(28)14-20/h2-12,14,22,37H,13,15-17H2,1H3,(H,29,33)(H,30,34)(H,31,32)/t22-/m1/s1.
What are the key properties of (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide?
(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide has a molecular weight of 574.12 g/mol, XLogP of 3.35, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 87460748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).