(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide

C25H35ClN4O4S — CID 125085127

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C25H35ClN4O4S/c1-6-19(3)27-25(32)23(7-2)29(17-20-13-15-21(26)16-14-20)24(31)18-30(35(33,34)28(4)5)22-11-9-8-10-12-22/h8-16,19,23H,6-7,17-18H2,1-5H3,(H,27,32)/t19-,23+/m1/s1
InChIKeyIQDJLMGMHTWNSS-XXBNENTESA-N
MW523.10 g/mol
LogP3.67
Rot. Bonds12

About (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide (PubChem CID 125085127) has the molecular formula C25H35ClN4O4S and a molecular weight of 523.10 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide
PubChem CID125085127
Molecular FormulaC25H35ClN4O4S
Molecular Weight523.10 g/mol
Exact Mass522.21
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C25H35ClN4O4S/c1-6-19(3)27-25(32)23(7-2)29(17-20-13-15-21(26)16-14-20)24(31)18-30(35(33,34)28(4)5)22-11-9-8-10-12-22/h8-16,19,23H,6-7,17-18H2,1-5H3,(H,27,32)/t19-,23+/m1/s1
InChIKeyIQDJLMGMHTWNSS-XXBNENTESA-N
XLogP3.67
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.10
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125104361
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide
CID 125093745
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide
CID 132677166
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide
CID 100693613
(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125082278
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100711971
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125093052
N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227956
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100672282
2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132678163
(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125091278
(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125096913

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide (CID 125085127) is (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide?
The InChIKey is IQDJLMGMHTWNSS-XXBNENTESA-N. The full InChI is InChI=1S/C25H35ClN4O4S/c1-6-19(3)27-25(32)23(7-2)29(17-20-13-15-21(26)16-14-20)24(31)18-30(35(33,34)28(4)5)22-11-9-8-10-12-22/h8-16,19,23H,6-7,17-18H2,1-5H3,(H,27,32)/t19-,23+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide has a molecular weight of 523.10 g/mol, XLogP of 3.67, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide is sourced from PubChem (CID 125085127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).