2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C35H39N3O4S — CID 132635140

IUPAC2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H39N3O4S/c1-4-21-36-35(40)33(24-29-15-7-5-8-16-29)37(25-30-17-11-13-27(2)22-30)34(39)26-38(31-18-12-14-28(3)23-31)43(41,42)32-19-9-6-10-20-32/h5-20,22-23,33H,4,21,24-26H2,1-3H3,(H,36,40)
InChIKeyWFQOXSDNJYNVCB-UHFFFAOYSA-N
MW597.78 g/mol
LogP5.67
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132635140) has the molecular formula C35H39N3O4S and a molecular weight of 597.78 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132635140
Molecular FormulaC35H39N3O4S
Molecular Weight597.78 g/mol
Exact Mass597.27
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H39N3O4S/c1-4-21-36-35(40)33(24-29-15-7-5-8-16-29)37(25-30-17-11-13-27(2)22-30)34(39)26-38(31-18-12-14-28(3)23-31)43(41,42)32-19-9-6-10-20-32/h5-20,22-23,33H,4,21,24-26H2,1-3H3,(H,36,40)
InChIKeyWFQOXSDNJYNVCB-UHFFFAOYSA-N
XLogP5.67
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100592064
2-[benzyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132635164
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100592013
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132643743
N-ethyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 132635176
2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132641062
2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622331
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643259
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132681043
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100585994
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132641023
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132643823

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132635140) is 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is WFQOXSDNJYNVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O4S/c1-4-21-36-35(40)33(24-29-15-7-5-8-16-29)37(25-30-17-11-13-27(2)22-30)34(39)26-38(31-18-12-14-28(3)23-31)43(41,42)32-19-9-6-10-20-32/h5-20,22-23,33H,4,21,24-26H2,1-3H3,(H,36,40).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 597.78 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132635140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).