6-(2-aminoethylsulfonyl)-3-[6-(3-cyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C18H19N9O4S2 — CID 135150172

IUPAC6-(2-aminoethylsulfonyl)-3-[6-(3-cyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESN#CC1(c2ccc(-c3ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c3-c3nn[nH]n3)cn2)CNC1
InChIInChI=1S/C18H19N9O4S2/c19-5-6-32(28,29)13-3-2-12(15(16(13)33(21,30)31)17-24-26-27-25-17)11-1-4-14(23-7-11)18(8-20)9-22-10-18/h1-4,7,22H,5-6,9-10,19H2,(H2,21,30,31)(H,24,25,26,27)
InChIKeyCQHHVBRSDPQDEZ-UHFFFAOYSA-N
MW489.54 g/mol
LogP-1.33
Rot. Bonds7

About 6-(2-aminoethylsulfonyl)-3-[6-(3-cyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-(2-aminoethylsulfonyl)-3-[6-(3-cyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135150172) has the molecular formula C18H19N9O4S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 6-(2-aminoethylsulfonyl)-3-[6-(3-cyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-(2-aminoethylsulfonyl)-3-[6-(3-cyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135150172
Molecular FormulaC18H19N9O4S2
Molecular Weight489.54 g/mol
Exact Mass489.10
IUPAC Name6-(2-aminoethylsulfonyl)-3-[6-(3-cyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESN#CC1(c2ccc(-c3ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c3-c3nn[nH]n3)cn2)CNC1
InChIInChI=1S/C18H19N9O4S2/c19-5-6-32(28,29)13-3-2-12(15(16(13)33(21,30)31)17-24-26-27-25-17)11-1-4-14(23-7-11)18(8-20)9-22-10-18/h1-4,7,22H,5-6,9-10,19H2,(H2,21,30,31)(H,24,25,26,27)
InChIKeyCQHHVBRSDPQDEZ-UHFFFAOYSA-N
XLogP-1.33
TPSA223.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylsulfonyl)-3-[6-(3-cyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-(2-aminoethylsulfonyl)-3-[6-(3-cyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135150172) is 6-(2-aminoethylsulfonyl)-3-[6-(3-cyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-(2-aminoethylsulfonyl)-3-[6-(3-cyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-(2-aminoethylsulfonyl)-3-[6-(3-cyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is N#CC1(c2ccc(-c3ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c3-c3nn[nH]n3)cn2)CNC1.
What is the InChIKey of 6-(2-aminoethylsulfonyl)-3-[6-(3-cyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is CQHHVBRSDPQDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N9O4S2/c19-5-6-32(28,29)13-3-2-12(15(16(13)33(21,30)31)17-24-26-27-25-17)11-1-4-14(23-7-11)18(8-20)9-22-10-18/h1-4,7,22H,5-6,9-10,19H2,(H2,21,30,31)(H,24,25,26,27).
What are the key properties of 6-(2-aminoethylsulfonyl)-3-[6-(3-cyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-(2-aminoethylsulfonyl)-3-[6-(3-cyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 489.54 g/mol, XLogP of -1.33, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylsulfonyl)-3-[6-(3-cyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135150172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).