2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C34H36ClN3O4S — CID 133195820

IUPAC2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C34H36ClN3O4S/c1-25(2)36-34(40)32(22-27-12-6-4-7-13-27)37(23-28-14-10-11-26(3)21-28)33(39)24-38(30-19-17-29(35)18-20-30)43(41,42)31-15-8-5-9-16-31/h4-21,25,32H,22-24H2,1-3H3,(H,36,40)
InChIKeyFDFLMTJQBUBWHY-UHFFFAOYSA-N
MW618.20 g/mol
LogP6.01
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133195820) has the molecular formula C34H36ClN3O4S and a molecular weight of 618.20 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133195820
Molecular FormulaC34H36ClN3O4S
Molecular Weight618.20 g/mol
Exact Mass617.21
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C34H36ClN3O4S/c1-25(2)36-34(40)32(22-27-12-6-4-7-13-27)37(23-28-14-10-11-26(3)21-28)33(39)24-38(30-19-17-29(35)18-20-30)43(41,42)31-15-8-5-9-16-31/h4-21,25,32H,22-24H2,1-3H3,(H,36,40)
InChIKeyFDFLMTJQBUBWHY-UHFFFAOYSA-N
XLogP6.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.20
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195968
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125072153
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074782
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125069543
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125072143
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070438
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195822
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125068689
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100501642
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065189
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264041
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233054

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133195820) is 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC(C)C)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is FDFLMTJQBUBWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN3O4S/c1-25(2)36-34(40)32(22-27-12-6-4-7-13-27)37(23-28-14-10-11-26(3)21-28)33(39)24-38(30-19-17-29(35)18-20-30)43(41,42)31-15-8-5-9-16-31/h4-21,25,32H,22-24H2,1-3H3,(H,36,40).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 618.20 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133195820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).