4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C30H35Cl2N3O4S — CID 133256506

IUPAC4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C30H35Cl2N3O4S/c1-22(2)33-30(37)28(20-23-9-5-4-6-10-23)34(21-24-11-7-12-26(32)19-24)29(36)13-8-18-35(40(3,38)39)27-16-14-25(31)15-17-27/h4-7,9-12,14-17,19,22,28H,8,13,18,20-21H2,1-3H3,(H,33,37)
InChIKeyZMNMKZNLDUTTAK-UHFFFAOYSA-N
MW604.60 g/mol
LogP5.70
Rot. Bonds13

About 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133256506) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID133256506
Molecular FormulaC30H35Cl2N3O4S
Molecular Weight604.60 g/mol
Exact Mass603.17
IUPAC Name4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C30H35Cl2N3O4S/c1-22(2)33-30(37)28(20-23-9-5-4-6-10-23)34(21-24-11-7-12-26(32)19-24)29(36)13-8-18-35(40(3,38)39)27-16-14-25(31)15-17-27/h4-7,9-12,14-17,19,22,28H,8,13,18,20-21H2,1-3H3,(H,33,37)
InChIKeyZMNMKZNLDUTTAK-UHFFFAOYSA-N
XLogP5.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133195393
N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100500524
N-[(3-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100500405
4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100533539
4-(4-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100544803
N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133256525
N-[(3-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100522302
N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100504519
4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125068285
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133219709
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125099252
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125099250

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133256506) is 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is ZMNMKZNLDUTTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-22(2)33-30(37)28(20-23-9-5-4-6-10-23)34(21-24-11-7-12-26(32)19-24)29(36)13-8-18-35(40(3,38)39)27-16-14-25(31)15-17-27/h4-7,9-12,14-17,19,22,28H,8,13,18,20-21H2,1-3H3,(H,33,37).
What are the key properties of 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 604.60 g/mol, XLogP of 5.70, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133256506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).