4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

C14H15N5O2S — CID 39311105

IUPAC4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NCCC#N)cc2)n1
InChIInChI=1S/C14H15N5O2S/c1-11-7-10-17-14(18-11)19-22(20,21)13-5-3-12(4-6-13)16-9-2-8-15/h3-7,10,16H,2,9H2,1H3,(H,17,18,19)
InChIKeyJVWNMOUYYNPGMA-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.91
Rot. Bonds6

About 4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 39311105) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
PubChem CID39311105
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NCCC#N)cc2)n1
InChIInChI=1S/C14H15N5O2S/c1-11-7-10-17-14(18-11)19-22(20,21)13-5-3-12(4-6-13)16-9-2-8-15/h3-7,10,16H,2,9H2,1H3,(H,17,18,19)
InChIKeyJVWNMOUYYNPGMA-UHFFFAOYSA-N
XLogP1.91
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (CID 39311105) is 4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is Cc1ccnc(NS(=O)(=O)c2ccc(NCCC#N)cc2)n1.
What is the InChIKey of 4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is JVWNMOUYYNPGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-11-7-10-17-14(18-11)19-22(20,21)13-5-3-12(4-6-13)16-9-2-8-15/h3-7,10,16H,2,9H2,1H3,(H,17,18,19).
What are the key properties of 4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 39311105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).