N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide

C12H16ClFN2O2S — CID 75439395

IUPACN-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H16ClFN2O2S/c1-19(17,18)15-10-4-5-16(8-10)7-9-2-3-11(13)12(14)6-9/h2-3,6,10,15H,4-5,7-8H2,1H3
InChIKeyGFSRBCAJCZIOQI-UHFFFAOYSA-N
MW306.79 g/mol
LogP1.60
Rot. Bonds4

About N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide

N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 75439395) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID75439395
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC NameN-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H16ClFN2O2S/c1-19(17,18)15-10-4-5-16(8-10)7-9-2-3-11(13)12(14)6-9/h2-3,6,10,15H,4-5,7-8H2,1H3
InChIKeyGFSRBCAJCZIOQI-UHFFFAOYSA-N
XLogP1.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 97159828
3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine
CID 107887652
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 113360661
N-[1-[3-(3-fluoro-4-methoxyphenyl)propyl]pyrrolidin-3-yl]methanesulfonamide
CID 91661909
N-(1-benzylpyrrolidin-3-yl)-1-(3,4-dichlorophenyl)methanesulfonamide
CID 56581910
1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine
CID 107887383
N-[1-[2-(2-chloro-6-fluorophenyl)ethyl]piperidin-4-yl]methanesulfonamide
CID 86854125
N-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine
CID 172891849
4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699396
1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane
CID 107888718
(3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine
CID 118785716
N-(1-ethylpyrrolidin-3-yl)methanesulfonamide
CID 131150504

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide (CID 75439395) is N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(Cc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is GFSRBCAJCZIOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c1-19(17,18)15-10-4-5-16(8-10)7-9-2-3-11(13)12(14)6-9/h2-3,6,10,15H,4-5,7-8H2,1H3.
What are the key properties of N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 306.79 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 75439395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).