[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate

C25H31ClN2O7S — CID 3683258

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)C3CCCCC3)c2)cc1Cl
InChIInChI=1S/C25H31ClN2O7S/c1-27(18-10-6-5-7-11-18)24(29)16-35-25(30)17-9-8-12-19(13-17)36(31,32)28(2)21-14-20(26)22(33-3)15-23(21)34-4/h8-9,12-15,18H,5-7,10-11,16H2,1-4H3
InChIKeyCYWGWKVGHAIODG-UHFFFAOYSA-N
MW539.05 g/mol
LogP4.13
Rot. Bonds9

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 3683258) has the molecular formula C25H31ClN2O7S and a molecular weight of 539.05 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID3683258
Molecular FormulaC25H31ClN2O7S
Molecular Weight539.05 g/mol
Exact Mass538.15
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)C3CCCCC3)c2)cc1Cl
InChIInChI=1S/C25H31ClN2O7S/c1-27(18-10-6-5-7-11-18)24(29)16-35-25(30)17-9-8-12-19(13-17)36(31,32)28(2)21-14-20(26)22(33-3)15-23(21)34-4/h8-9,12-15,18H,5-7,10-11,16H2,1-4H3
InChIKeyCYWGWKVGHAIODG-UHFFFAOYSA-N
XLogP4.13
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.05
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate with MolForge

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Related Compounds

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2506165
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604741
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499758
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 16534227
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509351
3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(4-hydroxycyclohexyl)benzamide
CID 26711027
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2599059
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 4538293
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7468062
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4877834
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 7043290
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxolan-2-yl)benzoate
CID 71907743

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate (CID 3683258) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate is COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)C3CCCCC3)c2)cc1Cl.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is CYWGWKVGHAIODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O7S/c1-27(18-10-6-5-7-11-18)24(29)16-35-25(30)17-9-8-12-19(13-17)36(31,32)28(2)21-14-20(26)22(33-3)15-23(21)34-4/h8-9,12-15,18H,5-7,10-11,16H2,1-4H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 539.05 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 3683258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).