1-chloro-N-propylmethanesulfonamide

C4H10ClNO2S — CID 3016696

IUPAC1-chloro-N-propylmethanesulfonamide
SMILESCCCNS(=O)(=O)CCl
InChIInChI=1S/C4H10ClNO2S/c1-2-3-6-9(7,8)4-5/h6H,2-4H2,1H3
InChIKeyRUJVGNSGPLUACC-UHFFFAOYSA-N
MW171.65 g/mol
LogP0.51
Rot. Bonds4

About 1-chloro-N-propylmethanesulfonamide

1-chloro-N-propylmethanesulfonamide (PubChem CID 3016696) has the molecular formula C4H10ClNO2S and a molecular weight of 171.65 g/mol. Its IUPAC name is 1-chloro-N-propylmethanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-propylmethanesulfonamide
PubChem CID3016696
Molecular FormulaC4H10ClNO2S
Molecular Weight171.65 g/mol
Exact Mass171.01
IUPAC Name1-chloro-N-propylmethanesulfonamide
SMILESCCCNS(=O)(=O)CCl
InChIInChI=1S/C4H10ClNO2S/c1-2-3-6-9(7,8)4-5/h6H,2-4H2,1H3
InChIKeyRUJVGNSGPLUACC-UHFFFAOYSA-N
XLogP0.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.65
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methanesulfonamide, 1-chloro-N-ethyl-
CID 171110
N-propylmethanesulfonamide
CID 235967
N-(2-Chloroethyl)methanesulphonamide
CID 89092
Methanesulfonamide, 1-chloro-N-(1-methylethyl)-
CID 3016718
N-butylmethanesulfonamide
CID 4447312
1-chloro-N-(3-fluoropropyl)methanesulfonamide
CID 130504898
n-(3-Chloropropyl)methanesulfonamide
CID 230924
1,1-dichloro-N-propan-2-ylmethanesulfonamide
CID 12943923
N-butyl-1-chloromethanesulfonamide
CID 13987515
2-chloro-N-propylethanesulfonamide
CID 18942725
Methanesulfonate;propylazanium
CID 21615634
N-(4-aminobutyl)methanesulfonamide hydrochloride
CID 21984197

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-propylmethanesulfonamide?
The IUPAC name of 1-chloro-N-propylmethanesulfonamide (CID 3016696) is 1-chloro-N-propylmethanesulfonamide.
What is the SMILES notation for 1-chloro-N-propylmethanesulfonamide?
The canonical SMILES for 1-chloro-N-propylmethanesulfonamide is CCCNS(=O)(=O)CCl.
What is the InChIKey of 1-chloro-N-propylmethanesulfonamide?
The InChIKey is RUJVGNSGPLUACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10ClNO2S/c1-2-3-6-9(7,8)4-5/h6H,2-4H2,1H3.
What are the key properties of 1-chloro-N-propylmethanesulfonamide?
1-chloro-N-propylmethanesulfonamide has a molecular weight of 171.65 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-propylmethanesulfonamide is sourced from PubChem (CID 3016696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).