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

4-acetyl-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 103710698
4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 103883887
4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 79195968
3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 106546394
4-(cyanomethyl)-N-[(5-ethylthiophen-2-yl)methyl]benzenesulfonamide
CID 103721070
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 79203532
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
N-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 55039519
4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 79195635
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 106415843

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).