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

C15H17N7O5S2 — CID 135150291

IUPAC6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCS(=O)(=O)c1ccc(-c2cncc(CO)c2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C15H17N7O5S2/c16-3-4-28(24,25)12-2-1-11(10-5-9(8-23)6-18-7-10)13(14(12)29(17,26)27)15-19-21-22-20-15/h1-2,5-7,23H,3-4,8,16H2,(H2,17,26,27)(H,19,20,21,22)
InChIKeyWJSHHJUONVEMFR-UHFFFAOYSA-N
MW439.48 g/mol
LogP-1.20
Rot. Bonds7

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

6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135150291) has the molecular formula C15H17N7O5S2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135150291
Molecular FormulaC15H17N7O5S2
Molecular Weight439.48 g/mol
Exact Mass439.07
IUPAC Name6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCS(=O)(=O)c1ccc(-c2cncc(CO)c2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C15H17N7O5S2/c16-3-4-28(24,25)12-2-1-11(10-5-9(8-23)6-18-7-10)13(14(12)29(17,26)27)15-19-21-22-20-15/h1-2,5-7,23H,3-4,8,16H2,(H2,17,26,27)(H,19,20,21,22)
InChIKeyWJSHHJUONVEMFR-UHFFFAOYSA-N
XLogP-1.20
TPSA207.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

US10227331, Example 367
CID 135149572
US10227331, Example 364
CID 135149815
US10227331, Example 368
CID 135149944
US10227331, Example 111
CID 135150028
US10227331, Example 365
CID 135150069
US10227331, Example 145
CID 135150294
[2-amino-5-[2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol
CID 122694396
3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122697477
2-[4-[5-(hydroxymethyl)pyridin-3-yl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
CID 135150290
2-[4-[6-(hydroxymethyl)pyridin-3-yl]-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
CID 135150293
[5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl 2,2,2-trifluoroacetate
CID 169724118
6-(azetidin-3-ylsulfonyl)-3-[6-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 171923595

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135150291) is 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NCCS(=O)(=O)c1ccc(-c2cncc(CO)c2)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is WJSHHJUONVEMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O5S2/c16-3-4-28(24,25)12-2-1-11(10-5-9(8-23)6-18-7-10)13(14(12)29(17,26)27)15-19-21-22-20-15/h1-2,5-7,23H,3-4,8,16H2,(H2,17,26,27)(H,19,20,21,22).
What are the key properties of 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 439.48 g/mol, XLogP of -1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135150291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).