N-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide

C13H21N3O2S — CID 60857439

IUPACN-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC2CCN(C)C2)cc1
InChIInChI=1S/C13H21N3O2S/c1-14-19(17,18)13-5-3-12(4-6-13)15-9-11-7-8-16(2)10-11/h3-6,11,14-15H,7-10H2,1-2H3
InChIKeyXQBVVHHQUSYYIP-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.96
Rot. Bonds5

About N-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide

N-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide (PubChem CID 60857439) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide
PubChem CID60857439
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC2CCN(C)C2)cc1
InChIInChI=1S/C13H21N3O2S/c1-14-19(17,18)13-5-3-12(4-6-13)15-9-11-7-8-16(2)10-11/h3-6,11,14-15H,7-10H2,1-2H3
InChIKeyXQBVVHHQUSYYIP-UHFFFAOYSA-N
XLogP0.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-ethylpyrrolidin-3-yl)methylamino]-N-methylbenzenesulfonamide
CID 60856715
4-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60854923
N-[(1-methylpyrrolidin-3-yl)methyl]pyridin-4-amine
CID 60857116
4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 54927732
4-(2-cyclopentylethylamino)-N-methylbenzenesulfonamide
CID 54932320
4-[(4-ethylmorpholin-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 114400653
[4-[(1-methylpiperidin-3-yl)methylamino]phenyl]methanesulfonamide
CID 62657533
4-(cyclopropylmethylamino)-N-ethylbenzenesulfonamide
CID 43453957
N-methyl-6-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]pyridine-3-sulfonamide
CID 97119107
N-methyl-4-[4-(methylaminomethyl)piperidin-1-yl]benzenesulfonamide
CID 63249525
4-(ethylamino)-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 62146860
4-tert-butyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62654126

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
The IUPAC name of N-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide (CID 60857439) is N-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide is CNS(=O)(=O)c1ccc(NCC2CCN(C)C2)cc1.
What is the InChIKey of N-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
The InChIKey is XQBVVHHQUSYYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-14-19(17,18)13-5-3-12(4-6-13)15-9-11-7-8-16(2)10-11/h3-6,11,14-15H,7-10H2,1-2H3.
What are the key properties of N-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
N-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide has a molecular weight of 283.40 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 60857439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).