4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide

C14H15N3O2S — CID 103721191

IUPAC4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
SMILESCn1cccc1CNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H15N3O2S/c1-17-10-2-3-13(17)11-16-20(18,19)14-6-4-12(5-7-14)8-9-15/h2-7,10,16H,8,11H2,1H3
InChIKeyFSMGOAJXMKRONL-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.57
Rot. Bonds5

About 4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide

4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide (PubChem CID 103721191) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
PubChem CID103721191
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
SMILESCn1cccc1CNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H15N3O2S/c1-17-10-2-3-13(17)11-16-20(18,19)14-6-4-12(5-7-14)8-9-15/h2-7,10,16H,8,11H2,1H3
InChIKeyFSMGOAJXMKRONL-UHFFFAOYSA-N
XLogP1.57
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Tosylpyrrole
CID 640087
4-Methyl-N-pyridin-3-YL-benzenesulfonamide
CID 757406
4-Methyl-N-pyridin-2-ylmethyl-benzenesulfonamide
CID 731623
Hjc 0350
CID 22200891
4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 795996
3-(1-Tosylpyrrolidin-2-yl)pyridine
CID 2738278
4-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 651192
4-(2-Pyridin-2-ylethynyl)benzenesulfonamide
CID 44452471
2,4-dimethyl-N-(2-pyridinylmethyl)benzenesulfonamide
CID 775793
2,3,4-trimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 802156
N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 2815626
1-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16233014

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide (CID 103721191) is 4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide is Cn1cccc1CNS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
The InChIKey is FSMGOAJXMKRONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-17-10-2-3-13(17)11-16-20(18,19)14-6-4-12(5-7-14)8-9-15/h2-7,10,16H,8,11H2,1H3.
What are the key properties of 4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide has a molecular weight of 289.36 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 103721191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).