ethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate

C10H13ClN2O4S — CID 55245640

IUPACethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NS(=O)(=O)CCl)cc1
InChIInChI=1S/C10H13ClN2O4S/c1-2-17-10(14)12-8-3-5-9(6-4-8)13-18(15,16)7-11/h3-6,13H,2,7H2,1H3,(H,12,14)
InChIKeyCEPYIWLIXTXKPU-UHFFFAOYSA-N
MW292.74 g/mol
LogP2.19
Rot. Bonds5

About ethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate

ethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate (PubChem CID 55245640) has the molecular formula C10H13ClN2O4S and a molecular weight of 292.74 g/mol. Its IUPAC name is ethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate
PubChem CID55245640
Molecular FormulaC10H13ClN2O4S
Molecular Weight292.74 g/mol
Exact Mass292.03
IUPAC Nameethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NS(=O)(=O)CCl)cc1
InChIInChI=1S/C10H13ClN2O4S/c1-2-17-10(14)12-8-3-5-9(6-4-8)13-18(15,16)7-11/h3-6,13H,2,7H2,1H3,(H,12,14)
InChIKeyCEPYIWLIXTXKPU-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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

[4-(chloromethylsulfonylamino)phenyl]urea
CID 63666209
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl N-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]carbamate
CID 60534888
ethyl N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamate
CID 17147479
ethyl N-(4-propan-2-ylsulfonylphenyl)carbamate
CID 110778736
ethyl N-(4-tert-butylphenyl)carbamate
CID 20519065
butyl 4-(chloromethylsulfonylamino)benzoate
CID 55245248
ethyl N-[4-(pentan-3-ylamino)phenyl]carbamate
CID 43703992
1-chloro-N-(4-hydroxyphenyl)methanesulfonamide
CID 63666171
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
ethyl N-[4-[(3-fluoro-4-methylphenyl)sulfonylamino]phenyl]carbamate
CID 60534530
1-chloro-N-[4-[4-(chloromethylsulfonylamino)phenyl]phenyl]methanesulfonamide
CID 163924454

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate?
The IUPAC name of ethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate (CID 55245640) is ethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate?
The canonical SMILES for ethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate is CCOC(=O)Nc1ccc(NS(=O)(=O)CCl)cc1.
What is the InChIKey of ethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate?
The InChIKey is CEPYIWLIXTXKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4S/c1-2-17-10(14)12-8-3-5-9(6-4-8)13-18(15,16)7-11/h3-6,13H,2,7H2,1H3,(H,12,14).
What are the key properties of ethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate?
ethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate has a molecular weight of 292.74 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(chloromethylsulfonylamino)phenyl]carbamate is sourced from PubChem (CID 55245640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).