6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C16H22FN7O5S2 — CID 137437544

IUPAC6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(N2CC[C@H](CO)[C@H](F)C2)c1-c1nn[nH]n1
InChIInChI=1S/C16H22FN7O5S2/c17-11-7-24(4-3-9(11)8-25)12-1-2-13(30(26,27)10-5-19-6-10)15(31(18,28)29)14(12)16-20-22-23-21-16/h1-2,9-11,19,25H,3-8H2,(H2,18,28,29)(H,20,21,22,23)/t9-,11-/m1/s1
InChIKeyMWLJFPDZMBFJQX-MWLCHTKSSA-N
MW475.53 g/mol
LogP-1.58
Rot. Bonds6

About 6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 137437544) has the molecular formula C16H22FN7O5S2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID137437544
Molecular FormulaC16H22FN7O5S2
Molecular Weight475.53 g/mol
Exact Mass475.11
IUPAC Name6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(N2CC[C@H](CO)[C@H](F)C2)c1-c1nn[nH]n1
InChIInChI=1S/C16H22FN7O5S2/c17-11-7-24(4-3-9(11)8-25)12-1-2-13(30(26,27)10-5-19-6-10)15(31(18,28)29)14(12)16-20-22-23-21-16/h1-2,9-11,19,25H,3-8H2,(H2,18,28,29)(H,20,21,22,23)/t9-,11-/m1/s1
InChIKeyMWLJFPDZMBFJQX-MWLCHTKSSA-N
XLogP-1.58
TPSA184.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

6-(azetidin-3-ylsulfonyl)-3-[(3S)-3-hydroxypiperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 155089544
4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-1-aminopropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155105340
4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089323
6-(azetidin-3-ylsulfonyl)-3-(oxan-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149752
8-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 135150057
6-(azetidin-3-ylsulfonyl)-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 171923589
1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 157476213
4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089344
1-[4-(1,1-difluoroethyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]piperidine-3-carboxamide
CID 122694484
6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane
CID 145214723
6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150190
6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149718

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 137437544) is 6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(N2CC[C@H](CO)[C@H](F)C2)c1-c1nn[nH]n1.
What is the InChIKey of 6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is MWLJFPDZMBFJQX-MWLCHTKSSA-N. The full InChI is InChI=1S/C16H22FN7O5S2/c17-11-7-24(4-3-9(11)8-25)12-1-2-13(30(26,27)10-5-19-6-10)15(31(18,28)29)14(12)16-20-22-23-21-16/h1-2,9-11,19,25H,3-8H2,(H2,18,28,29)(H,20,21,22,23)/t9-,11-/m1/s1.
What are the key properties of 6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 475.53 g/mol, XLogP of -1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-ylsulfonyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 137437544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).