4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide

C12H18N2O2S — CID 80563394

IUPAC4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCNC2)cc1
InChIInChI=1S/C12H18N2O2S/c1-10-2-4-12(5-3-10)17(15,16)14-9-11-6-7-13-8-11/h2-5,11,13-14H,6-9H2,1H3
InChIKeyNLAPLZWUYMKJKT-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.88
Rot. Bonds4

About 4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide

4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide (PubChem CID 80563394) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
PubChem CID80563394
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCNC2)cc1
InChIInChI=1S/C12H18N2O2S/c1-10-2-4-12(5-3-10)17(15,16)14-9-11-6-7-13-8-11/h2-5,11,13-14H,6-9H2,1H3
InChIKeyNLAPLZWUYMKJKT-UHFFFAOYSA-N
XLogP0.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563364
4-propoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563620
N-methyl-4-(pyrrolidin-3-ylmethylsulfamoyl)benzamide;hydrochloride
CID 120721010
4-methylsulfonyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968466
N-(cycloheptylmethyl)-4-methylbenzenesulfonamide
CID 134942537
4-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 60895182
2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80562570
4-methoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968609
N-(piperidin-3-ylmethyl)-4-propylbenzenesulfonamide
CID 61070409
N-[[4-(aminomethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide
CID 71213352
3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 81259552
2-methoxy-5-(pyrrolidin-3-ylmethylsulfamoyl)benzamide;hydrochloride
CID 120721043

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide (CID 80563394) is 4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2CCNC2)cc1.
What is the InChIKey of 4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
The InChIKey is NLAPLZWUYMKJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10-2-4-12(5-3-10)17(15,16)14-9-11-6-7-13-8-11/h2-5,11,13-14H,6-9H2,1H3.
What are the key properties of 4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide has a molecular weight of 254.35 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 80563394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).