3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C17H16FN9O4S2 — CID 135149657

IUPAC3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)C4CNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc(F)cc2[nH]1
InChIInChI=1S/C17H16FN9O4S2/c18-7-3-10(14-11(4-7)22-17(19)23-14)9-1-2-12(32(28,29)8-5-21-6-8)15(33(20,30)31)13(9)16-24-26-27-25-16/h1-4,8,21H,5-6H2,(H3,19,22,23)(H2,20,30,31)(H,24,25,26,27)
InChIKeyDXOQIYNMGZMNIU-UHFFFAOYSA-N
MW493.51 g/mol
LogP-0.48
Rot. Bonds5

About 3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135149657) has the molecular formula C17H16FN9O4S2 and a molecular weight of 493.51 g/mol. Its IUPAC name is 3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135149657
Molecular FormulaC17H16FN9O4S2
Molecular Weight493.51 g/mol
Exact Mass493.08
IUPAC Name3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)C4CNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc(F)cc2[nH]1
InChIInChI=1S/C17H16FN9O4S2/c18-7-3-10(14-11(4-7)22-17(19)23-14)9-1-2-12(32(28,29)8-5-21-6-8)15(33(20,30)31)13(9)16-24-26-27-25-16/h1-4,8,21H,5-6H2,(H3,19,22,23)(H2,20,30,31)(H,24,25,26,27)
InChIKeyDXOQIYNMGZMNIU-UHFFFAOYSA-N
XLogP-0.48
TPSA215.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150102
6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150190
6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde
CID 145220005
8-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 135150057
4-(2-amino-1H-benzimidazol-4-yl)-1-N-methyl-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135149999
4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310679
6-(azetidin-3-ylsulfonyl)-3-(oxan-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149752
6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane
CID 145214723
6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149718
6-(azetidin-3-ylsulfonyl)-3-furo[3,2-b]pyridin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150316
6-(azetidin-3-ylsulfonyl)-3-(1-methylindazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149883
4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310673

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135149657) is 3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)C4CNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc(F)cc2[nH]1.
What is the InChIKey of 3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is DXOQIYNMGZMNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN9O4S2/c18-7-3-10(14-11(4-7)22-17(19)23-14)9-1-2-12(32(28,29)8-5-21-6-8)15(33(20,30)31)13(9)16-24-26-27-25-16/h1-4,8,21H,5-6H2,(H3,19,22,23)(H2,20,30,31)(H,24,25,26,27).
What are the key properties of 3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 493.51 g/mol, XLogP of -0.48, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135149657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).