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

C33H41N3O6S — CID 100512571

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H41N3O6S/c1-4-42-31-18-12-11-17-30(31)36(43(39,40)29-15-9-6-10-16-29)24-32(37)35(23-26-19-21-28(41-3)22-20-26)25(2)33(38)34-27-13-7-5-8-14-27/h6,9-12,15-22,25,27H,4-5,7-8,13-14,23-24H2,1-3H3,(H,34,38)/t25-/m0/s1
InChIKeyHQETVCPORTVQJK-VWLOTQADSA-N
MW607.77 g/mol
LogP5.16
Rot. Bonds13

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

(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100512571) has the molecular formula C33H41N3O6S and a molecular weight of 607.77 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100512571
Molecular FormulaC33H41N3O6S
Molecular Weight607.77 g/mol
Exact Mass607.27
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H41N3O6S/c1-4-42-31-18-12-11-17-30(31)36(43(39,40)29-15-9-6-10-16-29)24-32(37)35(23-26-19-21-28(41-3)22-20-26)25(2)33(38)34-27-13-7-5-8-14-27/h6,9-12,15-22,25,27H,4-5,7-8,13-14,23-24H2,1-3H3,(H,34,38)/t25-/m0/s1
InChIKeyHQETVCPORTVQJK-VWLOTQADSA-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

2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132634366
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132640421
(2S)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100514155
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132636921
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125055333
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125058312
(2R)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125058250
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132690765
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175426
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132635091
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125049885
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125061011

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100512571) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is HQETVCPORTVQJK-VWLOTQADSA-N. The full InChI is InChI=1S/C33H41N3O6S/c1-4-42-31-18-12-11-17-30(31)36(43(39,40)29-15-9-6-10-16-29)24-32(37)35(23-26-19-21-28(41-3)22-20-26)25(2)33(38)34-27-13-7-5-8-14-27/h6,9-12,15-22,25,27H,4-5,7-8,13-14,23-24H2,1-3H3,(H,34,38)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-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 (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100512571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).