methyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate

C9H11ClN2O4S — CID 114466361

IUPACmethyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)Nc1ccc(CCl)cc1
InChIInChI=1S/C9H11ClN2O4S/c1-16-9(13)12-17(14,15)11-8-4-2-7(6-10)3-5-8/h2-5,11H,6H2,1H3,(H,12,13)
InChIKeyKDMHIRHCSYIKNF-UHFFFAOYSA-N
MW278.72 g/mol
LogP1.44
Rot. Bonds4

About methyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate

methyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate (PubChem CID 114466361) has the molecular formula C9H11ClN2O4S and a molecular weight of 278.72 g/mol. Its IUPAC name is methyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate
PubChem CID114466361
Molecular FormulaC9H11ClN2O4S
Molecular Weight278.72 g/mol
Exact Mass278.01
IUPAC Namemethyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)Nc1ccc(CCl)cc1
InChIInChI=1S/C9H11ClN2O4S/c1-16-9(13)12-17(14,15)11-8-4-2-7(6-10)3-5-8/h2-5,11H,6H2,1H3,(H,12,13)
InChIKeyKDMHIRHCSYIKNF-UHFFFAOYSA-N
XLogP1.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate
CID 114466351
propan-2-yl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate
CID 114466358
methyl N-[(4-acetylphenyl)sulfamoyl]carbamate
CID 115872551
[4-(chloromethyl)phenyl]sulfamic acid
CID 67380379
methyl N-[(4-bromo-3-chlorophenyl)sulfamoyl]carbamate
CID 107612728
methyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465638
2-chloroethyl N-(phenylsulfamoyl)carbamate
CID 2765590
methyl N-[(5-ethyl-2-hydroxyphenyl)sulfamoyl]carbamate
CID 114464024
methyl N-[(2,6-diethylphenyl)sulfamoyl]carbamate
CID 110193344
methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate
CID 114465787
methyl N-[[3-(aminomethyl)-4-ethoxyphenyl]sulfamoyl]carbamate
CID 114467010
methyl N-[(3-sulfamoylphenyl)sulfamoyl]carbamate
CID 113343903

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate?
The IUPAC name of methyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate (CID 114466361) is methyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate.
What is the SMILES notation for methyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate?
The canonical SMILES for methyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate is COC(=O)NS(=O)(=O)Nc1ccc(CCl)cc1.
What is the InChIKey of methyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate?
The InChIKey is KDMHIRHCSYIKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4S/c1-16-9(13)12-17(14,15)11-8-4-2-7(6-10)3-5-8/h2-5,11H,6H2,1H3,(H,12,13).
What are the key properties of methyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate?
methyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate has a molecular weight of 278.72 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate is sourced from PubChem (CID 114466361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).