3-(2-amino-1,3-benzothiazol-4-yl)-6-(3,3-difluoroazetidin-1-yl)sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

C17H14F2N8O4S3 — CID 135310984

IUPAC3-(2-amino-1,3-benzothiazol-4-yl)-6-(3,3-difluoroazetidin-1-yl)sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)N4CC(F)(F)C4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C17H14F2N8O4S3/c18-17(19)6-27(7-17)34(30,31)11-5-4-8(9-2-1-3-10-13(9)22-16(20)32-10)12(14(11)33(21,28)29)15-23-25-26-24-15/h1-5H,6-7H2,(H2,20,22)(H2,21,28,29)(H,23,24,25,26)
InChIKeyQFYYYMBQAPXZRF-UHFFFAOYSA-N
MW528.55 g/mol
LogP1.01
Rot. Bonds5

About 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3,3-difluoroazetidin-1-yl)sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(2-amino-1,3-benzothiazol-4-yl)-6-(3,3-difluoroazetidin-1-yl)sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135310984) has the molecular formula C17H14F2N8O4S3 and a molecular weight of 528.55 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3,3-difluoroazetidin-1-yl)sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-4-yl)-6-(3,3-difluoroazetidin-1-yl)sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135310984
Molecular FormulaC17H14F2N8O4S3
Molecular Weight528.55 g/mol
Exact Mass528.03
IUPAC Name3-(2-amino-1,3-benzothiazol-4-yl)-6-(3,3-difluoroazetidin-1-yl)sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)N4CC(F)(F)C4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C17H14F2N8O4S3/c18-17(19)6-27(7-17)34(30,31)11-5-4-8(9-2-1-3-10-13(9)22-16(20)32-10)12(14(11)33(21,28)29)15-23-25-26-24-15/h1-5H,6-7H2,(H2,20,22)(H2,21,28,29)(H,23,24,25,26)
InChIKeyQFYYYMBQAPXZRF-UHFFFAOYSA-N
XLogP1.01
TPSA190.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3,3-difluoroazetidin-1-yl)sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3,3-difluoroazetidin-1-yl)sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135310984) is 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3,3-difluoroazetidin-1-yl)sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3,3-difluoroazetidin-1-yl)sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3,3-difluoroazetidin-1-yl)sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)N4CC(F)(F)C4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3,3-difluoroazetidin-1-yl)sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is QFYYYMBQAPXZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N8O4S3/c18-17(19)6-27(7-17)34(30,31)11-5-4-8(9-2-1-3-10-13(9)22-16(20)32-10)12(14(11)33(21,28)29)15-23-25-26-24-15/h1-5H,6-7H2,(H2,20,22)(H2,21,28,29)(H,23,24,25,26).
What are the key properties of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3,3-difluoroazetidin-1-yl)sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(2-amino-1,3-benzothiazol-4-yl)-6-(3,3-difluoroazetidin-1-yl)sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 528.55 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(3,3-difluoroazetidin-1-yl)sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135310984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).