N-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide

C16H19N3O2S — CID 25005983

IUPACN-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide
SMILESCn1c(C#N)ccc1-c1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C16H19N3O2S/c1-16(2,3)18-22(20,21)14-8-5-12(6-9-14)15-10-7-13(11-17)19(15)4/h5-10,18H,1-4H3
InChIKeyLHSNXLWVNYSDIL-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.64
Rot. Bonds3

About N-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide

N-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide (PubChem CID 25005983) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide
PubChem CID25005983
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide
SMILESCn1c(C#N)ccc1-c1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C16H19N3O2S/c1-16(2,3)18-22(20,21)14-8-5-12(6-9-14)15-10-7-13(11-17)19(15)4/h5-10,18H,1-4H3
InChIKeyLHSNXLWVNYSDIL-UHFFFAOYSA-N
XLogP2.64
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-cyano-1-methylpyrrol-2-yl)-N-cyclopropylbenzenesulfonamide
CID 24896574
N-tert-butyl-4-methylbenzenesulfonamide;ethane
CID 143460137
5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 75254568
5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 155812405
N-tert-butyl-4-(3-hydroxy-4-methylphenyl)benzenesulfonamide
CID 53219213
5-(4-amino-3-fluorophenyl)-1-methylpyrrole-2-carbonitrile
CID 15604500
N-tert-butyl-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 873017
4-(1-aminoethyl)-N-tert-butylbenzenesulfonamide
CID 43102631
5-(1-ethylsulfonyl-7-fluoro-2,3-dihydroindol-5-yl)-1-methylpyrrole-2-carbonitrile
CID 25003909
5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile
CID 45375985
N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide
CID 61122906
N-(1-amino-2-methylpropan-2-yl)-4-cyanobenzenesulfonamide
CID 55161784

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide (CID 25005983) is N-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide is Cn1c(C#N)ccc1-c1ccc(S(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide?
The InChIKey is LHSNXLWVNYSDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-16(2,3)18-22(20,21)14-8-5-12(6-9-14)15-10-7-13(11-17)19(15)4/h5-10,18H,1-4H3.
What are the key properties of N-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide?
N-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide has a molecular weight of 317.41 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide is sourced from PubChem (CID 25005983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).