2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide

C13H17ClFNO2S — CID 102920018

IUPAC2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide
SMILESCCCN(C1CC1)S(=O)(=O)c1cc(F)ccc1CCl
InChIInChI=1S/C13H17ClFNO2S/c1-2-7-16(12-5-6-12)19(17,18)13-8-11(15)4-3-10(13)9-14/h3-4,8,12H,2,5-7,9H2,1H3
InChIKeyMLNOVZJLQUTPDJ-UHFFFAOYSA-N
MW305.80 g/mol
LogP3.13
Rot. Bonds6

About 2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide

2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide (PubChem CID 102920018) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is 2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide
PubChem CID102920018
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC Name2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide
SMILESCCCN(C1CC1)S(=O)(=O)c1cc(F)ccc1CCl
InChIInChI=1S/C13H17ClFNO2S/c1-2-7-16(12-5-6-12)19(17,18)13-8-11(15)4-3-10(13)9-14/h3-4,8,12H,2,5-7,9H2,1H3
InChIKeyMLNOVZJLQUTPDJ-UHFFFAOYSA-N
XLogP3.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 102920088
2-chloro-4-fluoro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 60807123
2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide
CID 102920022
2-(chloromethyl)-N-ethyl-5-fluoro-N-methylbenzenesulfonamide
CID 102920020
N-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide
CID 66215680
2-bromo-4-fluoro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119993945
N-cyclopropyl-2,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577623
3-amino-N-cyclopropyl-2,4-difluoro-N-propylbenzenesulfonamide
CID 107343147
2-chloro-N-(3-chloropropyl)-N-cyclobutyl-5-fluorobenzenesulfonamide
CID 102873388
2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 102920040
2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline
CID 43313547
N-cyclopropyl-4-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
CID 43577627

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide?
The IUPAC name of 2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide (CID 102920018) is 2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide.
What is the SMILES notation for 2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide?
The canonical SMILES for 2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide is CCCN(C1CC1)S(=O)(=O)c1cc(F)ccc1CCl.
What is the InChIKey of 2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide?
The InChIKey is MLNOVZJLQUTPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c1-2-7-16(12-5-6-12)19(17,18)13-8-11(15)4-3-10(13)9-14/h3-4,8,12H,2,5-7,9H2,1H3.
What are the key properties of 2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide?
2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide has a molecular weight of 305.80 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide is sourced from PubChem (CID 102920018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).