4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide

C12H17ClFNO3S — CID 79187004

IUPAC4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOCCCN(C)S(=O)(=O)c1ccc(CCl)cc1F
InChIInChI=1S/C12H17ClFNO3S/c1-15(6-3-7-18-2)19(16,17)12-5-4-10(9-13)8-11(12)14/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyZOBSDYLMVBDNBC-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.22
Rot. Bonds7

About 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide

4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide (PubChem CID 79187004) has the molecular formula C12H17ClFNO3S and a molecular weight of 309.79 g/mol. Its IUPAC name is 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
PubChem CID79187004
Molecular FormulaC12H17ClFNO3S
Molecular Weight309.79 g/mol
Exact Mass309.06
IUPAC Name4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOCCCN(C)S(=O)(=O)c1ccc(CCl)cc1F
InChIInChI=1S/C12H17ClFNO3S/c1-15(6-3-7-18-2)19(16,17)12-5-4-10(9-13)8-11(12)14/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyZOBSDYLMVBDNBC-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 74225327
N-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide
CID 79180404
4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline
CID 63009826
4-amino-2-chloro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62985193
2,4-difluoro-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzenesulfonamide
CID 78870952
N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 78786983
N-(3-bromopropyl)-2,4-difluoro-N-methylbenzenesulfonamide
CID 106441786
4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 79187287
4-(chloromethyl)-2-fluoro-N-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 79177255
2-fluoro-N-methyl-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 79187110
4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 79177243
3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 63008006

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide (CID 79187004) is 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide is COCCCN(C)S(=O)(=O)c1ccc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
The InChIKey is ZOBSDYLMVBDNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO3S/c1-15(6-3-7-18-2)19(16,17)12-5-4-10(9-13)8-11(12)14/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide has a molecular weight of 309.79 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 79187004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).