3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide

C12H17ClN2O2S — CID 114279731

IUPAC3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2cccc(CCl)c2)C1
InChIInChI=1S/C12H17ClN2O2S/c1-15-6-5-11(9-15)14-18(16,17)12-4-2-3-10(7-12)8-13/h2-4,7,11,14H,5-6,8-9H2,1H3
InChIKeyXLAJOZKBXBCOIZ-UHFFFAOYSA-N
MW288.80 g/mol
LogP1.41
Rot. Bonds4

About 3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide

3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (PubChem CID 114279731) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
PubChem CID114279731
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2cccc(CCl)c2)C1
InChIInChI=1S/C12H17ClN2O2S/c1-15-6-5-11(9-15)14-18(16,17)12-4-2-3-10(7-12)8-13/h2-4,7,11,14H,5-6,8-9H2,1H3
InChIKeyXLAJOZKBXBCOIZ-UHFFFAOYSA-N
XLogP1.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949568
3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 61464998
4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949736
3-[1-(methylamino)propyl]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 61465098
3-(chloromethyl)-N-[3-(4-methylpiperidin-1-yl)cyclopentyl]benzenesulfonamide
CID 91602582
3-(aminomethyl)-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide
CID 114503347
N-cyclopropyl-3-ethylbenzenesulfonamide
CID 70914015
4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 106052530
3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 115421440
3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide
CID 55512031
N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
4-(aminomethyl)-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 61222384

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (CID 114279731) is 3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is CN1CCC(NS(=O)(=O)c2cccc(CCl)c2)C1.
What is the InChIKey of 3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is XLAJOZKBXBCOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-15-6-5-11(9-15)14-18(16,17)12-4-2-3-10(7-12)8-13/h2-4,7,11,14H,5-6,8-9H2,1H3.
What are the key properties of 3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 288.80 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 114279731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).