3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide

C14H20ClFN2O2S — CID 131951985

IUPAC3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN1CCC(C)(CN(C)S(=O)(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H20ClFN2O2S/c1-14(6-7-17(2)9-14)10-18(3)21(19,20)11-4-5-13(16)12(15)8-11/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyFBYYSASUEQZFRO-UHFFFAOYSA-N
MW334.84 g/mol
LogP2.44
Rot. Bonds4

About 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide

3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 131951985) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID131951985
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC Name3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN1CCC(C)(CN(C)S(=O)(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H20ClFN2O2S/c1-14(6-7-17(2)9-14)10-18(3)21(19,20)11-4-5-13(16)12(15)8-11/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyFBYYSASUEQZFRO-UHFFFAOYSA-N
XLogP2.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide (CID 131951985) is 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide is CN1CCC(C)(CN(C)S(=O)(=O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is FBYYSASUEQZFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S/c1-14(6-7-17(2)9-14)10-18(3)21(19,20)11-4-5-13(16)12(15)8-11/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 334.84 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 131951985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).