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

C37H43N3O4S — CID 132640022

IUPAC2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H43N3O4S/c1-5-23-38-37(42)35(25-30-14-8-7-9-15-30)39(26-31-16-12-13-29(4)24-31)36(41)27-40(34-18-11-10-17-32(34)6-2)45(43,44)33-21-19-28(3)20-22-33/h7-22,24,35H,5-6,23,25-27H2,1-4H3,(H,38,42)
InChIKeyYPGWRTSNEOOWMV-UHFFFAOYSA-N
MW625.84 g/mol
LogP6.23
Rot. Bonds14

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

2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132640022) has the molecular formula C37H43N3O4S and a molecular weight of 625.84 g/mol. Its IUPAC name is 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132640022
Molecular FormulaC37H43N3O4S
Molecular Weight625.84 g/mol
Exact Mass625.30
IUPAC Name2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H43N3O4S/c1-5-23-38-37(42)35(25-30-14-8-7-9-15-30)39(26-31-16-12-13-29(4)24-31)36(41)27-40(34-18-11-10-17-32(34)6-2)45(43,44)33-21-19-28(3)20-22-33/h7-22,24,35H,5-6,23,25-27H2,1-4H3,(H,38,42)
InChIKeyYPGWRTSNEOOWMV-UHFFFAOYSA-N
XLogP6.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.84
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152470
(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125089691
(2S)-N-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100600328
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645817
2-[benzyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132635164
(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125053935
N-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153145
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132641023
N-ethyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 132640349
(2R)-N-butyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100594903
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100599302
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132635140

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132640022) is 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is YPGWRTSNEOOWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O4S/c1-5-23-38-37(42)35(25-30-14-8-7-9-15-30)39(26-31-16-12-13-29(4)24-31)36(41)27-40(34-18-11-10-17-32(34)6-2)45(43,44)33-21-19-28(3)20-22-33/h7-22,24,35H,5-6,23,25-27H2,1-4H3,(H,38,42).
What are the key properties of 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 625.84 g/mol, XLogP of 6.23, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132640022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).