N-butyl-1-chloro-N-methylmethanesulfonamide

C6H14ClNO2S — CID 63666140

IUPACN-butyl-1-chloro-N-methylmethanesulfonamide
SMILESCCCCN(C)S(=O)(=O)CCl
InChIInChI=1S/C6H14ClNO2S/c1-3-4-5-8(2)11(9,10)6-7/h3-6H2,1-2H3
InChIKeyQBIJCPMWYWYEMM-UHFFFAOYSA-N
MW199.70 g/mol
LogP1.24
Rot. Bonds5

About N-butyl-1-chloro-N-methylmethanesulfonamide

N-butyl-1-chloro-N-methylmethanesulfonamide (PubChem CID 63666140) has the molecular formula C6H14ClNO2S and a molecular weight of 199.70 g/mol. Its IUPAC name is N-butyl-1-chloro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-butyl-1-chloro-N-methylmethanesulfonamide
PubChem CID63666140
Molecular FormulaC6H14ClNO2S
Molecular Weight199.70 g/mol
Exact Mass199.04
IUPAC NameN-butyl-1-chloro-N-methylmethanesulfonamide
SMILESCCCCN(C)S(=O)(=O)CCl
InChIInChI=1S/C6H14ClNO2S/c1-3-4-5-8(2)11(9,10)6-7/h3-6H2,1-2H3
InChIKeyQBIJCPMWYWYEMM-UHFFFAOYSA-N
XLogP1.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.70
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-methylsulfamoyl chloride
CID 16770019
lithium N-butyl-N-methylsulfamate
CID 156663385
1-chloro-N-(2-methoxyethyl)-N-methylmethanesulfonamide
CID 63665176
N,1-dichloro-N-propylmethanesulfonamide
CID 118574577
1-chloro-N,N-dimethylmethanesulfonamide
CID 10931700
1-chloro-N-iodo-N-propylmethanesulfonamide
CID 118574491
N-butyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide
CID 3332180
N-bromo-N-butyl-2-chloroethanesulfonamide
CID 118574640
N-methyl-N-propylpropane-1-sulfonamide
CID 59491856
N,N-dipentylethanesulfonamide
CID 3453334
N,N-dimethylbutan-1-amine;methanesulfonic acid
CID 174158325
2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid
CID 175207479

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-chloro-N-methylmethanesulfonamide?
The IUPAC name of N-butyl-1-chloro-N-methylmethanesulfonamide (CID 63666140) is N-butyl-1-chloro-N-methylmethanesulfonamide.
What is the SMILES notation for N-butyl-1-chloro-N-methylmethanesulfonamide?
The canonical SMILES for N-butyl-1-chloro-N-methylmethanesulfonamide is CCCCN(C)S(=O)(=O)CCl.
What is the InChIKey of N-butyl-1-chloro-N-methylmethanesulfonamide?
The InChIKey is QBIJCPMWYWYEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClNO2S/c1-3-4-5-8(2)11(9,10)6-7/h3-6H2,1-2H3.
What are the key properties of N-butyl-1-chloro-N-methylmethanesulfonamide?
N-butyl-1-chloro-N-methylmethanesulfonamide has a molecular weight of 199.70 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-chloro-N-methylmethanesulfonamide is sourced from PubChem (CID 63666140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).