3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

C15H23ClN2O2S — CID 79308821

IUPAC3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2CCCN2C)cc1CCl
InChIInChI=1S/C15H23ClN2O2S/c1-12-6-7-15(9-13(12)10-16)21(19,20)18(3)11-14-5-4-8-17(14)2/h6-7,9,14H,4-5,8,10-11H2,1-3H3
InChIKeyTXOJCGIJIHUUOU-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.45
Rot. Bonds5

About 3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 79308821) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID79308821
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2CCCN2C)cc1CCl
InChIInChI=1S/C15H23ClN2O2S/c1-12-6-7-15(9-13(12)10-16)21(19,20)18(3)11-14-5-4-8-17(14)2/h6-7,9,14H,4-5,8,10-11H2,1-3H3
InChIKeyTXOJCGIJIHUUOU-UHFFFAOYSA-N
XLogP2.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.45
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

3-amino-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303402
5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide
CID 79318149
5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79312296
6-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyridine-3-sulfonamide
CID 114613614
2-amino-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidine-5-sulfonamide
CID 79312411
1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 79308820
2-amino-N,6-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303401
3-amino-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303400
5-fluoro-2-(hydroxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 102919903
6-hydrazinyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyridine-3-sulfonamide
CID 79319842
5-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]furan-2-sulfonamide
CID 79317578
N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 59418403

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 79308821) is 3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC2CCCN2C)cc1CCl.
What is the InChIKey of 3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is TXOJCGIJIHUUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-12-6-7-15(9-13(12)10-16)21(19,20)18(3)11-14-5-4-8-17(14)2/h6-7,9,14H,4-5,8,10-11H2,1-3H3.
What are the key properties of 3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 330.88 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 79308821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).