2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide

C33H35N3O5S — CID 132632951

IUPAC2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C33H35N3O5S/c1-3-41-29-21-19-28(20-22-29)36(42(39,40)30-17-11-6-12-18-30)25-32(37)35(24-27-15-9-5-10-16-27)31(33(38)34-2)23-26-13-7-4-8-14-26/h4-22,31H,3,23-25H2,1-2H3,(H,34,38)
InChIKeyUSUILCBOYKSIHT-UHFFFAOYSA-N
MW585.73 g/mol
LogP4.67
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide (PubChem CID 132632951) has the molecular formula C33H35N3O5S and a molecular weight of 585.73 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
PubChem CID132632951
Molecular FormulaC33H35N3O5S
Molecular Weight585.73 g/mol
Exact Mass585.23
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C33H35N3O5S/c1-3-41-29-21-19-28(20-22-29)36(42(39,40)30-17-11-6-12-18-30)25-32(37)35(24-27-15-9-5-10-16-27)31(33(38)34-2)23-26-13-7-4-8-14-26/h4-22,31H,3,23-25H2,1-2H3,(H,34,38)
InChIKeyUSUILCBOYKSIHT-UHFFFAOYSA-N
XLogP4.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125053959
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125054039
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide
CID 132638014
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 100656155
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125051301
2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635463
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 125066463
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132643203
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125053983
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125051303
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632938
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192041

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide (CID 132632951) is 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide?
The InChIKey is USUILCBOYKSIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5S/c1-3-41-29-21-19-28(20-22-29)36(42(39,40)30-17-11-6-12-18-30)25-32(37)35(24-27-15-9-5-10-16-27)31(33(38)34-2)23-26-13-7-4-8-14-26/h4-22,31H,3,23-25H2,1-2H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide has a molecular weight of 585.73 g/mol, XLogP of 4.67, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132632951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).