2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

C33H41N3O6S — CID 132636921

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H41N3O6S/c1-4-42-31-21-12-11-20-30(31)36(43(39,40)29-18-9-6-10-19-29)24-32(37)35(23-26-14-13-17-28(22-26)41-3)25(2)33(38)34-27-15-7-5-8-16-27/h6,9-14,17-22,25,27H,4-5,7-8,15-16,23-24H2,1-3H3,(H,34,38)
InChIKeyTWEMCNACNUCCDF-UHFFFAOYSA-N
MW607.77 g/mol
LogP5.16
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132636921) has the molecular formula C33H41N3O6S and a molecular weight of 607.77 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132636921
Molecular FormulaC33H41N3O6S
Molecular Weight607.77 g/mol
Exact Mass607.27
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H41N3O6S/c1-4-42-31-21-12-11-20-30(31)36(43(39,40)29-18-9-6-10-19-29)24-32(37)35(23-26-14-13-17-28(22-26)41-3)25(2)33(38)34-27-15-7-5-8-16-27/h6,9-14,17-22,25,27H,4-5,7-8,15-16,23-24H2,1-3H3,(H,34,38)
InChIKeyTWEMCNACNUCCDF-UHFFFAOYSA-N
XLogP5.16
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.77
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125059064
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100512571
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261626
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100509239
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059044
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132634390
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132638955
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125088515
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132745873
(2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100544771
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132634017
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132631532

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132636921) is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is TWEMCNACNUCCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O6S/c1-4-42-31-21-12-11-20-30(31)36(43(39,40)29-18-9-6-10-19-29)24-32(37)35(23-26-14-13-17-28(22-26)41-3)25(2)33(38)34-27-15-7-5-8-16-27/h6,9-14,17-22,25,27H,4-5,7-8,15-16,23-24H2,1-3H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 607.77 g/mol, XLogP of 5.16, 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)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132636921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).