6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide

C18H17N7O4S2 — CID 135149581

IUPAC6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCS(=O)(=O)c1ccc(-c2ccnc3ccccc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C18H17N7O4S2/c19-8-10-30(26,27)15-6-5-13(11-7-9-21-14-4-2-1-3-12(11)14)16(17(15)31(20,28)29)18-22-24-25-23-18/h1-7,9H,8,10,19H2,(H2,20,28,29)(H,22,23,24,25)
InChIKeyWPIRTJLZZPKKEN-UHFFFAOYSA-N
MW459.51 g/mol
LogP0.46
Rot. Bonds6

About 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135149581) has the molecular formula C18H17N7O4S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135149581
Molecular FormulaC18H17N7O4S2
Molecular Weight459.51 g/mol
Exact Mass459.08
IUPAC Name6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCS(=O)(=O)c1ccc(-c2ccnc3ccccc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C18H17N7O4S2/c19-8-10-30(26,27)15-6-5-13(11-7-9-21-14-4-2-1-3-12(11)14)16(17(15)31(20,28)29)18-22-24-25-23-18/h1-7,9H,8,10,19H2,(H2,20,28,29)(H,22,23,24,25)
InChIKeyWPIRTJLZZPKKEN-UHFFFAOYSA-N
XLogP0.46
TPSA187.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135149581) is 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide is NCCS(=O)(=O)c1ccc(-c2ccnc3ccccc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is WPIRTJLZZPKKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O4S2/c19-8-10-30(26,27)15-6-5-13(11-7-9-21-14-4-2-1-3-12(11)14)16(17(15)31(20,28)29)18-22-24-25-23-18/h1-7,9H,8,10,19H2,(H2,20,28,29)(H,22,23,24,25).
What are the key properties of 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 459.51 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylsulfonyl)-3-quinolin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135149581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).