2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

C35H38ClN3O4S — CID 132641057

IUPAC2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H38ClN3O4S/c1-4-21-37-35(41)33(23-28-12-6-5-7-13-28)38(24-29-14-10-15-30(36)22-29)34(40)25-39(32-16-9-8-11-27(32)3)44(42,43)31-19-17-26(2)18-20-31/h5-20,22,33H,4,21,23-25H2,1-3H3,(H,37,41)
InChIKeyJJKSNRFUUYJGRF-UHFFFAOYSA-N
MW632.23 g/mol
LogP6.32
Rot. Bonds13

About 2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132641057) has the molecular formula C35H38ClN3O4S and a molecular weight of 632.23 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132641057
Molecular FormulaC35H38ClN3O4S
Molecular Weight632.23 g/mol
Exact Mass631.23
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H38ClN3O4S/c1-4-21-37-35(41)33(23-28-12-6-5-7-13-28)38(24-29-14-10-15-30(36)22-29)34(40)25-39(32-16-9-8-11-27(32)3)44(42,43)31-19-17-26(2)18-20-31/h5-20,22,33H,4,21,23-25H2,1-3H3,(H,37,41)
InChIKeyJJKSNRFUUYJGRF-UHFFFAOYSA-N
XLogP6.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.23
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132636321
2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132641062
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200646
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258683
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100617870
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100702209
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132639564
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100627543
2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645076
N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133219568
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256329
2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643833

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132641057) is 2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is JJKSNRFUUYJGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN3O4S/c1-4-21-37-35(41)33(23-28-12-6-5-7-13-28)38(24-29-14-10-15-30(36)22-29)34(40)25-39(32-16-9-8-11-27(32)3)44(42,43)31-19-17-26(2)18-20-31/h5-20,22,33H,4,21,23-25H2,1-3H3,(H,37,41).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 632.23 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132641057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).