(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide

C32H36Cl3N3O5S — CID 100503864

IUPAC(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H36Cl3N3O5S/c1-3-43-26-16-14-25(15-17-26)38(44(41,42)27-18-12-23(33)13-19-27)21-31(39)37(20-28-29(34)10-7-11-30(28)35)22(2)32(40)36-24-8-5-4-6-9-24/h7,10-19,22,24H,3-6,8-9,20-21H2,1-2H3,(H,36,40)/t22-/m0/s1
InChIKeyRHGGKFVMLDQIQZ-QFIPXVFZSA-N
MW681.08 g/mol
LogP7.11
Rot. Bonds12

About (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide

(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100503864) has the molecular formula C32H36Cl3N3O5S and a molecular weight of 681.08 g/mol. Its IUPAC name is (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100503864
Molecular FormulaC32H36Cl3N3O5S
Molecular Weight681.08 g/mol
Exact Mass679.14
IUPAC Name(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H36Cl3N3O5S/c1-3-43-26-16-14-25(15-17-26)38(44(41,42)27-18-12-23(33)13-19-27)21-31(39)37(20-28-29(34)10-7-11-30(28)35)22(2)32(40)36-24-8-5-4-6-9-24/h7,10-19,22,24H,3-6,8-9,20-21H2,1-2H3,(H,36,40)/t22-/m0/s1
InChIKeyRHGGKFVMLDQIQZ-QFIPXVFZSA-N
XLogP7.11
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.08
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 132644510
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125053452
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125061455
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100504027
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100660081
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132639677
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132645962
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100585936
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132646123
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125069272
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125062559
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132641723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100503864) is (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is RHGGKFVMLDQIQZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H36Cl3N3O5S/c1-3-43-26-16-14-25(15-17-26)38(44(41,42)27-18-12-23(33)13-19-27)21-31(39)37(20-28-29(34)10-7-11-30(28)35)22(2)32(40)36-24-8-5-4-6-9-24/h7,10-19,22,24H,3-6,8-9,20-21H2,1-2H3,(H,36,40)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 681.08 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100503864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).