methyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate

C22H27ClN2O4S — CID 52857530

IUPACmethyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2CN(C)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C22H27ClN2O4S/c1-25(18-9-4-3-5-10-18)15-17-8-6-7-11-20(17)24-30(27,28)21-13-12-16(14-19(21)23)22(26)29-2/h6-8,11-14,18,24H,3-5,9-10,15H2,1-2H3
InChIKeyBZVCIRBLTKNYNE-UHFFFAOYSA-N
MW450.99 g/mol
LogP4.69
Rot. Bonds7

About methyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate

methyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate (PubChem CID 52857530) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is methyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate
PubChem CID52857530
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Namemethyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2CN(C)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C22H27ClN2O4S/c1-25(18-9-4-3-5-10-18)15-17-8-6-7-11-20(17)24-30(27,28)21-13-12-16(14-19(21)23)22(26)29-2/h6-8,11-14,18,24H,3-5,9-10,15H2,1-2H3
InChIKeyBZVCIRBLTKNYNE-UHFFFAOYSA-N
XLogP4.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 3-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate
CID 36575546
3-acetyl-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]benzenesulfonamide
CID 36575327
4-chloro-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(dimethylsulfamoyl)benzamide
CID 46448626
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]naphthalene-2-sulfonamide
CID 2470223
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]naphthalene-2-sulfonamide chloride
CID 53350941
4-chloro-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(diethylsulfamoyl)benzamide
CID 17452883
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-ethoxybenzenesulfonamide
CID 36575306
4-cyano-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]benzenesulfonamide
CID 33332114
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-ethylbenzamide
CID 18158678
methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride
CID 120835241
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534
methyl 3-chloro-4-[(4-methylphenyl)sulfamoyl]benzoate
CID 60621362

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate (CID 52857530) is methyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2CN(C)C2CCCCC2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate?
The InChIKey is BZVCIRBLTKNYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-25(18-9-4-3-5-10-18)15-17-8-6-7-11-20(17)24-30(27,28)21-13-12-16(14-19(21)23)22(26)29-2/h6-8,11-14,18,24H,3-5,9-10,15H2,1-2H3.
What are the key properties of methyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate?
methyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate has a molecular weight of 450.99 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 52857530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).