N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide

C33H39Cl2N3O5S — CID 132644510

IUPACN-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H39Cl2N3O5S/c1-4-43-27-17-19-28(20-18-27)44(41,42)38(26-15-13-23(2)14-16-26)22-32(39)37(21-29-30(34)11-8-12-31(29)35)24(3)33(40)36-25-9-6-5-7-10-25/h8,11-20,24-25H,4-7,9-10,21-22H2,1-3H3,(H,36,40)
InChIKeyYYBKOMHEDBUUSX-UHFFFAOYSA-N
MW660.66 g/mol
LogP6.76
Rot. Bonds12

About N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide (PubChem CID 132644510) has the molecular formula C33H39Cl2N3O5S and a molecular weight of 660.66 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
PubChem CID132644510
Molecular FormulaC33H39Cl2N3O5S
Molecular Weight660.66 g/mol
Exact Mass659.20
IUPAC NameN-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H39Cl2N3O5S/c1-4-43-27-17-19-28(20-18-27)44(41,42)38(26-15-13-23(2)14-16-26)22-32(39)37(21-29-30(34)11-8-12-31(29)35)24(3)33(40)36-25-9-6-5-7-10-25/h8,11-20,24-25H,4-7,9-10,21-22H2,1-3H3,(H,36,40)
InChIKeyYYBKOMHEDBUUSX-UHFFFAOYSA-N
XLogP6.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.66
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125053452
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100503864
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132638559
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100502829
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125071327
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125056951
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047935
2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide
CID 132695962
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 132644511
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132642722
N-cyclopentyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132645474
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132640860

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide (CID 132644510) is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?
The InChIKey is YYBKOMHEDBUUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N3O5S/c1-4-43-27-17-19-28(20-18-27)44(41,42)38(26-15-13-23(2)14-16-26)22-32(39)37(21-29-30(34)11-8-12-31(29)35)24(3)33(40)36-25-9-6-5-7-10-25/h8,11-20,24-25H,4-7,9-10,21-22H2,1-3H3,(H,36,40).
What are the key properties of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide has a molecular weight of 660.66 g/mol, XLogP of 6.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132644510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).