2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide

C17H17N3O4S2 — CID 110424253

IUPAC2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide
SMILESCS(=O)(=O)N1CCC(NS(=O)(=O)c2ccccc2C#N)c2ccccc21
InChIInChI=1S/C17H17N3O4S2/c1-25(21,22)20-11-10-15(14-7-3-4-8-16(14)20)19-26(23,24)17-9-5-2-6-13(17)12-18/h2-9,15,19H,10-11H2,1H3
InChIKeyBMKOVPNMBKLYQQ-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.75
Rot. Bonds4

About 2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide

2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide (PubChem CID 110424253) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide
PubChem CID110424253
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide
SMILESCS(=O)(=O)N1CCC(NS(=O)(=O)c2ccccc2C#N)c2ccccc21
InChIInChI=1S/C17H17N3O4S2/c1-25(21,22)20-11-10-15(14-7-3-4-8-16(14)20)19-26(23,24)17-9-5-2-6-13(17)12-18/h2-9,15,19H,10-11H2,1H3
InChIKeyBMKOVPNMBKLYQQ-UHFFFAOYSA-N
XLogP1.75
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide?
The IUPAC name of 2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide (CID 110424253) is 2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide?
The canonical SMILES for 2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide is CS(=O)(=O)N1CCC(NS(=O)(=O)c2ccccc2C#N)c2ccccc21.
What is the InChIKey of 2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide?
The InChIKey is BMKOVPNMBKLYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-25(21,22)20-11-10-15(14-7-3-4-8-16(14)20)19-26(23,24)17-9-5-2-6-13(17)12-18/h2-9,15,19H,10-11H2,1H3.
What are the key properties of 2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide?
2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide has a molecular weight of 391.47 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide is sourced from PubChem (CID 110424253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).