N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide

C10H14ClNO4S2 — CID 82843186

IUPACN-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)Nc1ccc(CCCl)cc1
InChIInChI=1S/C10H14ClNO4S2/c1-17(13,14)8-18(15,16)12-10-4-2-9(3-5-10)6-7-11/h2-5,12H,6-8H2,1H3
InChIKeyCELSNGJOMOAGBH-UHFFFAOYSA-N
MW311.81 g/mol
LogP1.21
Rot. Bonds6

About N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide

N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 82843186) has the molecular formula C10H14ClNO4S2 and a molecular weight of 311.81 g/mol. Its IUPAC name is N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide
PubChem CID82843186
Molecular FormulaC10H14ClNO4S2
Molecular Weight311.81 g/mol
Exact Mass311.01
IUPAC NameN-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)Nc1ccc(CCCl)cc1
InChIInChI=1S/C10H14ClNO4S2/c1-17(13,14)8-18(15,16)12-10-4-2-9(3-5-10)6-7-11/h2-5,12H,6-8H2,1H3
InChIKeyCELSNGJOMOAGBH-UHFFFAOYSA-N
XLogP1.21
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-chloroethyl)phenyl]-2-methoxyethanesulfonamide
CID 65030956
4-(2-chloroethyl)-N-(4-ethylphenyl)benzenesulfonamide
CID 28719478
N-[4-(2-chloroethyl)phenyl]-2-methylsulfonylacetamide
CID 114299169
2-chloro-N-[4-(2-chloroethyl)phenyl]benzenesulfonamide
CID 65031108
methyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate
CID 114466351
3-chloro-N-(4-pentylphenyl)propane-1-sulfonamide
CID 61250073
4-(2-chloroethyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 43662747
2,5-dichloro-N-[4-(2-chloroethyl)phenyl]thiophene-3-sulfonamide
CID 65030855
4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline
CID 65029570
N-[4-(2-chloroethyl)phenyl]morpholine-4-sulfonamide
CID 65031107
N-(4-ethylphenyl)ethanesulfonamide
CID 896511
N-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide
CID 65031169

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide (CID 82843186) is N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide is CS(=O)(=O)CS(=O)(=O)Nc1ccc(CCCl)cc1.
What is the InChIKey of N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is CELSNGJOMOAGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO4S2/c1-17(13,14)8-18(15,16)12-10-4-2-9(3-5-10)6-7-11/h2-5,12H,6-8H2,1H3.
What are the key properties of N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide?
N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 311.81 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82843186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).