2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C28H31Cl2N3O4S — CID 133192447

IUPAC2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C28H31Cl2N3O4S/c1-20(2)31-28(35)26(17-21-11-5-4-6-12-21)32(18-22-13-7-8-14-23(22)29)27(34)19-33(38(3,36)37)25-16-10-9-15-24(25)30/h4-16,20,26H,17-19H2,1-3H3,(H,31,35)
InChIKeyFBUHFUIDCINCGP-UHFFFAOYSA-N
MW576.55 g/mol
LogP4.92
Rot. Bonds11

About 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133192447) has the molecular formula C28H31Cl2N3O4S and a molecular weight of 576.55 g/mol. Its IUPAC name is 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133192447
Molecular FormulaC28H31Cl2N3O4S
Molecular Weight576.55 g/mol
Exact Mass575.14
IUPAC Name2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C28H31Cl2N3O4S/c1-20(2)31-28(35)26(17-21-11-5-4-6-12-21)32(18-22-13-7-8-14-23(22)29)27(34)19-33(38(3,36)37)25-16-10-9-15-24(25)30/h4-16,20,26H,17-19H2,1-3H3,(H,31,35)
InChIKeyFBUHFUIDCINCGP-UHFFFAOYSA-N
XLogP4.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192523
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192475
(2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100530597
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125100800
(2S)-2-[(4-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100525077
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262479
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192466
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192467
(2R)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100531830
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093326
2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192443
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065685

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133192447) is 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is FBUHFUIDCINCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4S/c1-20(2)31-28(35)26(17-21-11-5-4-6-12-21)32(18-22-13-7-8-14-23(22)29)27(34)19-33(38(3,36)37)25-16-10-9-15-24(25)30/h4-16,20,26H,17-19H2,1-3H3,(H,31,35).
What are the key properties of 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 576.55 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133192447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).