4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

C14H19N3O2S — CID 106833161

IUPAC4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCCN2C)ccc1C#N
InChIInChI=1S/C14H19N3O2S/c1-11-8-14(6-5-12(11)9-15)20(18,19)16-10-13-4-3-7-17(13)2/h5-6,8,13,16H,3-4,7,10H2,1-2H3
InChIKeyMXYGYPQIOOMXNS-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.24
Rot. Bonds4

About 4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 106833161) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID106833161
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCCN2C)ccc1C#N
InChIInChI=1S/C14H19N3O2S/c1-11-8-14(6-5-12(11)9-15)20(18,19)16-10-13-4-3-7-17(13)2/h5-6,8,13,16H,3-4,7,10H2,1-2H3
InChIKeyMXYGYPQIOOMXNS-UHFFFAOYSA-N
XLogP1.24
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-(cyclopentylmethyl)-3-methylbenzenesulfonamide
CID 106833028
3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106094827
4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106833218
4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022558
4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide
CID 115329954
4-(2-hydroxyethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022553
4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 106832941
3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide
CID 115421493
4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide
CID 106833347
4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide
CID 106832968
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 106833161) is 4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCC2CCCN2C)ccc1C#N.
What is the InChIKey of 4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is MXYGYPQIOOMXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-11-8-14(6-5-12(11)9-15)20(18,19)16-10-13-4-3-7-17(13)2/h5-6,8,13,16H,3-4,7,10H2,1-2H3.
What are the key properties of 4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 293.39 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106833161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).