2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide

C29H35N3O6S — CID 132688461

IUPAC2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H35N3O6S/c1-5-30-29(34)22(3)31(20-23-12-16-25(37-4)17-13-23)28(33)21-32(24-14-18-26(19-15-24)38-6-2)39(35,36)27-10-8-7-9-11-27/h7-19,22H,5-6,20-21H2,1-4H3,(H,30,34)
InChIKeyIKCHILVLQUERTC-UHFFFAOYSA-N
MW553.68 g/mol
LogP3.84
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132688461) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132688461
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H35N3O6S/c1-5-30-29(34)22(3)31(20-23-12-16-25(37-4)17-13-23)28(33)21-32(24-14-18-26(19-15-24)38-6-2)39(35,36)27-10-8-7-9-11-27/h7-19,22H,5-6,20-21H2,1-4H3,(H,30,34)
InChIKeyIKCHILVLQUERTC-UHFFFAOYSA-N
XLogP3.84
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132681439
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526202
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132690828
N-ethyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132683596
2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide
CID 132683564
2-[benzyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylpropanamide
CID 132695487
2-[(4-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132633415
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132686432
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132688122
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132686114
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526249
N-ethyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132688509

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide (CID 132688461) is 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is IKCHILVLQUERTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-5-30-29(34)22(3)31(20-23-12-16-25(37-4)17-13-23)28(33)21-32(24-14-18-26(19-15-24)38-6-2)39(35,36)27-10-8-7-9-11-27/h7-19,22H,5-6,20-21H2,1-4H3,(H,30,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 553.68 g/mol, XLogP of 3.84, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132688461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).