2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide

C27H31ClN2O5S — CID 43889469

IUPAC2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide
SMILESCOc1cc(C(=O)NC(C)CCc2ccccc2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C27H31ClN2O5S/c1-19(10-11-20-8-6-5-7-9-20)29-27(31)23-16-25(34-2)26(35-3)17-24(23)30(36(4,32)33)18-21-12-14-22(28)15-13-21/h5-9,12-17,19H,10-11,18H2,1-4H3,(H,29,31)
InChIKeyFWUAXBBYVFXSGA-UHFFFAOYSA-N
MW531.07 g/mol
LogP5.07
Rot. Bonds11

About 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide

2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide (PubChem CID 43889469) has the molecular formula C27H31ClN2O5S and a molecular weight of 531.07 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide
PubChem CID43889469
Molecular FormulaC27H31ClN2O5S
Molecular Weight531.07 g/mol
Exact Mass530.16
IUPAC Name2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide
SMILESCOc1cc(C(=O)NC(C)CCc2ccccc2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C27H31ClN2O5S/c1-19(10-11-20-8-6-5-7-9-20)29-27(31)23-16-25(34-2)26(35-3)17-24(23)30(36(4,32)33)18-21-12-14-22(28)15-13-21/h5-9,12-17,19H,10-11,18H2,1-4H3,(H,29,31)
InChIKeyFWUAXBBYVFXSGA-UHFFFAOYSA-N
XLogP5.07
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.07
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 30152333
2-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]-4,5-dimethoxybenzamide
CID 30151241
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(2-methoxyethyl)benzamide
CID 30151398
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-ethoxyphenyl)-4,5-dimethoxybenzamide
CID 30151606
2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(3-bromophenyl)ethyl]-4,5-dimethoxybenzamide
CID 94863060
2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 43889399
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 30151461
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclopentyl-4,5-dimethoxybenzamide
CID 30151370
dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate
CID 43889467
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide
CID 30152346
methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate
CID 43889436
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N,N-diethyl-4,5-dimethoxybenzamide
CID 30151642

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide (CID 43889469) is 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide is COc1cc(C(=O)NC(C)CCc2ccccc2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide?
The InChIKey is FWUAXBBYVFXSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O5S/c1-19(10-11-20-8-6-5-7-9-20)29-27(31)23-16-25(34-2)26(35-3)17-24(23)30(36(4,32)33)18-21-12-14-22(28)15-13-21/h5-9,12-17,19H,10-11,18H2,1-4H3,(H,29,31).
What are the key properties of 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide?
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide has a molecular weight of 531.07 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide is sourced from PubChem (CID 43889469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).