4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C28H31Cl2N3O4S — CID 132631409

IUPAC4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-31-28(35)26(18-21-10-5-3-6-11-21)33(20-22-15-16-23(29)19-25(22)30)27(34)14-9-17-32(2)38(36,37)24-12-7-4-8-13-24/h3-8,10-13,15-16,19,26H,9,14,17-18,20H2,1-2H3,(H,31,35)
InChIKeyGUUIMHLQHRISSS-UHFFFAOYSA-N
MW576.55 g/mol
LogP4.78
Rot. Bonds12

About 4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 132631409) has the molecular formula C28H31Cl2N3O4S and a molecular weight of 576.55 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID132631409
Molecular FormulaC28H31Cl2N3O4S
Molecular Weight576.55 g/mol
Exact Mass575.14
IUPAC Name4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-31-28(35)26(18-21-10-5-3-6-11-21)33(20-22-15-16-23(29)19-25(22)30)27(34)14-9-17-32(2)38(36,37)24-12-7-4-8-13-24/h3-8,10-13,15-16,19,26H,9,14,17-18,20H2,1-2H3,(H,31,35)
InChIKeyGUUIMHLQHRISSS-UHFFFAOYSA-N
XLogP4.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100687540
4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132637517
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100588925
N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132763991
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100724340
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100690318
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125050707
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132639897
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132639895
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 100640499
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132640448
2-[[2-(4-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132618006

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 132631409) is 4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is GUUIMHLQHRISSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4S/c1-31-28(35)26(18-21-10-5-3-6-11-21)33(20-22-15-16-23(29)19-25(22)30)27(34)14-9-17-32(2)38(36,37)24-12-7-4-8-13-24/h3-8,10-13,15-16,19,26H,9,14,17-18,20H2,1-2H3,(H,31,35).
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 576.55 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 132631409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).