3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide

C13H18ClFN2O2S — CID 16887439

IUPAC3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H18ClFN2O2S/c1-17-6-4-10(5-7-17)9-16-20(18,19)11-2-3-13(15)12(14)8-11/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyLLSLKIJXNXAKME-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.10
Rot. Bonds4

About 3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide

3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide (PubChem CID 16887439) has the molecular formula C13H18ClFN2O2S and a molecular weight of 320.82 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
PubChem CID16887439
Molecular FormulaC13H18ClFN2O2S
Molecular Weight320.82 g/mol
Exact Mass320.08
IUPAC Name3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H18ClFN2O2S/c1-17-6-4-10(5-7-17)9-16-20(18,19)11-2-3-13(15)12(14)8-11/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyLLSLKIJXNXAKME-UHFFFAOYSA-N
XLogP2.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927593
3,4-dimethoxy-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887427
3-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887449
4-ethyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887425
4-tert-butyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887423
N-[(1-acetylpiperidin-4-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 110736227
3-bromo-N-(cyclopropylmethyl)-4-fluorobenzenesulfonamide
CID 163393416
N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide
CID 106136198
N-[(1-methylpiperidin-4-yl)methyl]-4-propan-2-yloxybenzenesulfonamide
CID 110736321
1-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63264060
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 106052902

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide (CID 16887439) is 3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide is CN1CCC(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is LLSLKIJXNXAKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S/c1-17-6-4-10(5-7-17)9-16-20(18,19)11-2-3-13(15)12(14)8-11/h2-3,8,10,16H,4-7,9H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 320.82 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 16887439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).