1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide

C15H23ClN2O2S — CID 79308820

IUPAC1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
SMILESCN1CCCC1CN(C)S(=O)(=O)Cc1ccc(CCl)cc1
InChIInChI=1S/C15H23ClN2O2S/c1-17-9-3-4-15(17)11-18(2)21(19,20)12-14-7-5-13(10-16)6-8-14/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyVGONMUXQLHVSFS-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.28
Rot. Bonds6

About 1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide

1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide (PubChem CID 79308820) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
PubChem CID79308820
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
SMILESCN1CCCC1CN(C)S(=O)(=O)Cc1ccc(CCl)cc1
InChIInChI=1S/C15H23ClN2O2S/c1-17-9-3-4-15(17)11-18(2)21(19,20)12-14-7-5-13(10-16)6-8-14/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyVGONMUXQLHVSFS-UHFFFAOYSA-N
XLogP2.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
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

5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79312296
N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 59418403
3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79308821
3-amino-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]propane-1-sulfonamide
CID 79313720
5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide
CID 79318149
5-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]furan-2-sulfonamide
CID 79317578
3-amino-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303402
2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79304233
4-(chloromethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 114137648
4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79319880
(2S)-2-(benzylsulfonylmethyl)-1-methylpyrrolidine
CID 174401893
5-fluoro-2-(hydroxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 102919903

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide?
The IUPAC name of 1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide (CID 79308820) is 1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide.
What is the SMILES notation for 1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide?
The canonical SMILES for 1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide is CN1CCCC1CN(C)S(=O)(=O)Cc1ccc(CCl)cc1.
What is the InChIKey of 1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide?
The InChIKey is VGONMUXQLHVSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-17-9-3-4-15(17)11-18(2)21(19,20)12-14-7-5-13(10-16)6-8-14/h5-8,15H,3-4,9-12H2,1-2H3.
What are the key properties of 1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide?
1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide has a molecular weight of 330.88 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)phenyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide is sourced from PubChem (CID 79308820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).