N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide

C34H41Cl2N3O7S — CID 132647163

IUPACN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C34H41Cl2N3O7S/c1-5-46-28-15-13-27(14-16-28)39(47(42,43)29-17-18-31(44-3)32(20-29)45-4)22-33(40)38(21-24-11-12-25(35)19-30(24)36)23(2)34(41)37-26-9-7-6-8-10-26/h11-20,23,26H,5-10,21-22H2,1-4H3,(H,37,41)
InChIKeyWJEDELBHIZWXPM-UHFFFAOYSA-N
MW706.69 g/mol
LogP6.47
Rot. Bonds14

About N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide (PubChem CID 132647163) has the molecular formula C34H41Cl2N3O7S and a molecular weight of 706.69 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
PubChem CID132647163
Molecular FormulaC34H41Cl2N3O7S
Molecular Weight706.69 g/mol
Exact Mass705.20
IUPAC NameN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C34H41Cl2N3O7S/c1-5-46-28-15-13-27(14-16-28)39(47(42,43)29-17-18-31(44-3)32(20-29)45-4)22-33(40)38(21-24-11-12-25(35)19-30(24)36)23(2)34(41)37-26-9-7-6-8-10-26/h11-20,23,26H,5-10,21-22H2,1-4H3,(H,37,41)
InChIKeyWJEDELBHIZWXPM-UHFFFAOYSA-N
XLogP6.47
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.69
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125055067
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261744
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
CID 125049083
(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
CID 100579358
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132644645
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide
CID 132646073
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125061455
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125058256
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132633095
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132646671
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057918
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132645960

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide (CID 132647163) is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide?
The InChIKey is WJEDELBHIZWXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2N3O7S/c1-5-46-28-15-13-27(14-16-28)39(47(42,43)29-17-18-31(44-3)32(20-29)45-4)22-33(40)38(21-24-11-12-25(35)19-30(24)36)23(2)34(41)37-26-9-7-6-8-10-26/h11-20,23,26H,5-10,21-22H2,1-4H3,(H,37,41).
What are the key properties of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide?
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide has a molecular weight of 706.69 g/mol, XLogP of 6.47, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132647163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).