5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

C14H20ClFN2O2S — CID 79312296

IUPAC5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCN1CCCC1CN(C)S(=O)(=O)c1cc(CCl)ccc1F
InChIInChI=1S/C14H20ClFN2O2S/c1-17-7-3-4-12(17)10-18(2)21(19,20)14-8-11(9-15)5-6-13(14)16/h5-6,8,12H,3-4,7,9-10H2,1-2H3
InChIKeyKGTSNQJTDGCIRP-UHFFFAOYSA-N
MW334.84 g/mol
LogP2.28
Rot. Bonds5

About 5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 79312296) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is 5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID79312296
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC Name5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCN1CCCC1CN(C)S(=O)(=O)c1cc(CCl)ccc1F
InChIInChI=1S/C14H20ClFN2O2S/c1-17-7-3-4-12(17)10-18(2)21(19,20)14-8-11(9-15)5-6-13(14)16/h5-6,8,12H,3-4,7,9-10H2,1-2H3
InChIKeyKGTSNQJTDGCIRP-UHFFFAOYSA-N
XLogP2.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 79308820
2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79304233
5-fluoro-2-(hydroxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 102919903
3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79308821
5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide
CID 79318149
4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79319880
2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79309748
3-amino-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303400
3-amino-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303402
5-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]furan-2-sulfonamide
CID 79317578
5-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-3-sulfonamide
CID 79317908
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-(1-methylpyrrolidin-2-yl)methanamine
CID 79303970

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 79312296) is 5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is CN1CCCC1CN(C)S(=O)(=O)c1cc(CCl)ccc1F.
What is the InChIKey of 5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is KGTSNQJTDGCIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S/c1-17-7-3-4-12(17)10-18(2)21(19,20)14-8-11(9-15)5-6-13(14)16/h5-6,8,12H,3-4,7,9-10H2,1-2H3.
What are the key properties of 5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 334.84 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 79312296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).