(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C38H42ClN3O4S — CID 100603212

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C38H42ClN3O4S/c1-28-13-12-20-35(29(28)2)42(47(45,46)34-18-10-5-11-19-34)27-37(43)41(26-31-21-23-32(39)24-22-31)36(25-30-14-6-3-7-15-30)38(44)40-33-16-8-4-9-17-33/h3,5-7,10-15,18-24,33,36H,4,8-9,16-17,25-27H2,1-2H3,(H,40,44)/t36-/m0/s1
InChIKeyXIHRMJXYCDEVIT-BHVANESWSA-N
MW672.29 g/mol
LogP7.24
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100603212) has the molecular formula C38H42ClN3O4S and a molecular weight of 672.29 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100603212
Molecular FormulaC38H42ClN3O4S
Molecular Weight672.29 g/mol
Exact Mass671.26
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C38H42ClN3O4S/c1-28-13-12-20-35(29(28)2)42(47(45,46)34-18-10-5-11-19-34)27-37(43)41(26-31-21-23-32(39)24-22-31)36(25-30-14-6-3-7-15-30)38(44)40-33-16-8-4-9-17-33/h3,5-7,10-15,18-24,33,36H,4,8-9,16-17,25-27H2,1-2H3,(H,40,44)/t36-/m0/s1
InChIKeyXIHRMJXYCDEVIT-BHVANESWSA-N
XLogP7.24
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.29
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125085341
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177374
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125050129
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125076927
2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177624
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253633
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176627
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125089345
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248232
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125101377
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075307
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100571956

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100603212) is (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is XIHRMJXYCDEVIT-BHVANESWSA-N. The full InChI is InChI=1S/C38H42ClN3O4S/c1-28-13-12-20-35(29(28)2)42(47(45,46)34-18-10-5-11-19-34)27-37(43)41(26-31-21-23-32(39)24-22-31)36(25-30-14-6-3-7-15-30)38(44)40-33-16-8-4-9-17-33/h3,5-7,10-15,18-24,33,36H,4,8-9,16-17,25-27H2,1-2H3,(H,40,44)/t36-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 672.29 g/mol, XLogP of 7.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100603212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).