methyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate

C10H13ClN2O4S — CID 114466351

IUPACmethyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)Nc1ccc(CCCl)cc1
InChIInChI=1S/C10H13ClN2O4S/c1-17-10(14)13-18(15,16)12-9-4-2-8(3-5-9)6-7-11/h2-5,12H,6-7H2,1H3,(H,13,14)
InChIKeySNBUMJOXLFXTCR-UHFFFAOYSA-N
MW292.74 g/mol
LogP1.48
Rot. Bonds5

About methyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate

methyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate (PubChem CID 114466351) has the molecular formula C10H13ClN2O4S and a molecular weight of 292.74 g/mol. Its IUPAC name is methyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate
PubChem CID114466351
Molecular FormulaC10H13ClN2O4S
Molecular Weight292.74 g/mol
Exact Mass292.03
IUPAC Namemethyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)Nc1ccc(CCCl)cc1
InChIInChI=1S/C10H13ClN2O4S/c1-17-10(14)13-18(15,16)12-9-4-2-8(3-5-9)6-7-11/h2-5,12H,6-7H2,1H3,(H,13,14)
InChIKeySNBUMJOXLFXTCR-UHFFFAOYSA-N
XLogP1.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 51.48
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-(chloromethyl)phenyl]sulfamoyl]carbamate
CID 114466361
methyl N-[(4-acetylphenyl)sulfamoyl]carbamate
CID 115872551
propan-2-yl N-[[4-(chloromethyl)phenyl]sulfamoyl]carbamate
CID 114466358
N-[4-(2-chloroethyl)phenyl]-2-methoxyethanesulfonamide
CID 65030956
2-chloroethyl N-(phenylsulfamoyl)carbamate
CID 2765590
methyl N-[(4-bromo-3-chlorophenyl)sulfamoyl]carbamate
CID 107612728
methyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465638
N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide
CID 82843186
methyl N-[2-(4-hydroxyphenyl)ethylsulfamoyl]carbamate
CID 114463964
N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide
CID 114299169
4-(2-chloroethyl)-N-(4-ethylphenyl)benzenesulfonamide
CID 28719478
methyl N-[(5-ethyl-2-hydroxyphenyl)sulfamoyl]carbamate
CID 114464024

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate?
The IUPAC name of methyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate (CID 114466351) is methyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate.
What is the SMILES notation for methyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate?
The canonical SMILES for methyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate is COC(=O)NS(=O)(=O)Nc1ccc(CCCl)cc1.
What is the InChIKey of methyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate?
The InChIKey is SNBUMJOXLFXTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4S/c1-17-10(14)13-18(15,16)12-9-4-2-8(3-5-9)6-7-11/h2-5,12H,6-7H2,1H3,(H,13,14).
What are the key properties of methyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate?
methyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate has a molecular weight of 292.74 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate is sourced from PubChem (CID 114466351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).