methyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate

C22H21ClN2O4S — CID 139608864

IUPACmethyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN2O4S/c1-29-22(26)17-8-6-16(7-9-17)14-24-15-18-4-2-3-5-21(18)25-30(27,28)20-12-10-19(23)11-13-20/h2-13,24-25H,14-15H2,1H3
InChIKeyXKLGWVDHCSVBPD-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.22
Rot. Bonds8

About methyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate

methyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate (PubChem CID 139608864) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is methyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate
PubChem CID139608864
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Namemethyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN2O4S/c1-29-22(26)17-8-6-16(7-9-17)14-24-15-18-4-2-3-5-21(18)25-30(27,28)20-12-10-19(23)11-13-20/h2-13,24-25H,14-15H2,1H3
InChIKeyXKLGWVDHCSVBPD-UHFFFAOYSA-N
XLogP4.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate with MolForge

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Related Compounds

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4-chloro-N-[2-(ethoxymethyl)phenyl]benzenesulfonamide
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methyl 4-[(2-carbamoylphenyl)sulfamoyl]benzoate
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methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate
CID 62537765
2-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687615
methyl 4-[(3,5-dichlorophenyl)sulfamoyl]benzoate
CID 24509913
methyl 4-[(4-ethylphenyl)sulfamoyl]benzoate
CID 26487109
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 16521702
methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate
CID 71738701
methyl 4-[[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]sulfamoyl]benzoate
CID 90563586

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate (CID 139608864) is methyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate is COC(=O)c1ccc(CNCc2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate?
The InChIKey is XKLGWVDHCSVBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-29-22(26)17-8-6-16(7-9-17)14-24-15-18-4-2-3-5-21(18)25-30(27,28)20-12-10-19(23)11-13-20/h2-13,24-25H,14-15H2,1H3.
What are the key properties of methyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate?
methyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate has a molecular weight of 444.94 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methylamino]methyl]benzoate is sourced from PubChem (CID 139608864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).