N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide

C25H34ClN3O5S — CID 132732226

IUPACN-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O5S/c1-6-18(3)27-25(31)23(7-2)28(16-19-10-8-9-11-22(19)26)24(30)17-29(35(5,32)33)20-12-14-21(34-4)15-13-20/h8-15,18,23H,6-7,16-17H2,1-5H3,(H,27,31)
InChIKeyGGUZVNNJEMDSLY-UHFFFAOYSA-N
MW524.08 g/mol
LogP3.84
Rot. Bonds12

About N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide

N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 132732226) has the molecular formula C25H34ClN3O5S and a molecular weight of 524.08 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID132732226
Molecular FormulaC25H34ClN3O5S
Molecular Weight524.08 g/mol
Exact Mass523.19
IUPAC NameN-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O5S/c1-6-18(3)27-25(31)23(7-2)28(16-19-10-8-9-11-22(19)26)24(30)17-29(35(5,32)33)20-12-14-21(34-4)15-13-20/h8-15,18,23H,6-7,16-17H2,1-5H3,(H,27,31)
InChIKeyGGUZVNNJEMDSLY-UHFFFAOYSA-N
XLogP3.84
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.08
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125078468
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100691435
N-butan-2-yl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132726518
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 100691314
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125085609
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125085610
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100690649
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100691522
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 125097466
(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100645039
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125077109
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125077110

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 132732226) is N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is GGUZVNNJEMDSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O5S/c1-6-18(3)27-25(31)23(7-2)28(16-19-10-8-9-11-22(19)26)24(30)17-29(35(5,32)33)20-12-14-21(34-4)15-13-20/h8-15,18,23H,6-7,16-17H2,1-5H3,(H,27,31).
What are the key properties of N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 524.08 g/mol, XLogP of 3.84, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132732226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).