(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

C34H42ClN3O6S — CID 125050158

IUPAC(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H42ClN3O6S/c1-4-30(34(40)36-27-11-7-6-8-12-27)37(23-25-15-19-28(43-3)20-16-25)33(39)24-38(31-13-9-10-14-32(31)44-5-2)45(41,42)29-21-17-26(35)18-22-29/h9-10,13-22,27,30H,4-8,11-12,23-24H2,1-3H3,(H,36,40)/t30-/m1/s1
InChIKeyAZTMJODXBCHHND-SSEXGKCCSA-N
MW656.25 g/mol
LogP6.20
Rot. Bonds14

About (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 125050158) has the molecular formula C34H42ClN3O6S and a molecular weight of 656.25 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID125050158
Molecular FormulaC34H42ClN3O6S
Molecular Weight656.25 g/mol
Exact Mass655.25
IUPAC Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H42ClN3O6S/c1-4-30(34(40)36-27-11-7-6-8-12-27)37(23-25-15-19-28(43-3)20-16-25)33(39)24-38(31-13-9-10-14-32(31)44-5-2)45(41,42)29-21-17-26(35)18-22-29/h9-10,13-22,27,30H,4-8,11-12,23-24H2,1-3H3,(H,36,40)/t30-/m1/s1
InChIKeyAZTMJODXBCHHND-SSEXGKCCSA-N
XLogP6.20
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.25
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132640421
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125056069
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598211
(2R)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100597602
(2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125056353
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132753088
2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132637765
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100506131
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100594973
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132638069
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100556809
(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125053868

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 125050158) is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is AZTMJODXBCHHND-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H42ClN3O6S/c1-4-30(34(40)36-27-11-7-6-8-12-27)37(23-25-15-19-28(43-3)20-16-25)33(39)24-38(31-13-9-10-14-32(31)44-5-2)45(41,42)29-21-17-26(35)18-22-29/h9-10,13-22,27,30H,4-8,11-12,23-24H2,1-3H3,(H,36,40)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 656.25 g/mol, XLogP of 6.20, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 125050158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).