3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide

C13H13FN2O2S2 — CID 3743741

IUPAC3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2c(s1)CCCC2)c1cccc(F)c1
InChIInChI=1S/C13H13FN2O2S2/c14-9-4-3-5-10(8-9)20(17,18)16-13-15-11-6-1-2-7-12(11)19-13/h3-5,8H,1-2,6-7H2,(H,15,16)
InChIKeyXUGWKSZFFUBAJL-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.96
Rot. Bonds3

About 3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide

3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide (PubChem CID 3743741) has the molecular formula C13H13FN2O2S2 and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
PubChem CID3743741
Molecular FormulaC13H13FN2O2S2
Molecular Weight312.39 g/mol
Exact Mass312.04
IUPAC Name3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2c(s1)CCCC2)c1cccc(F)c1
InChIInChI=1S/C13H13FN2O2S2/c14-9-4-3-5-10(8-9)20(17,18)16-13-15-11-6-1-2-7-12(11)19-13/h3-5,8H,1-2,6-7H2,(H,15,16)
InChIKeyXUGWKSZFFUBAJL-UHFFFAOYSA-N
XLogP2.96
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 769157
N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 904186
4-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 1213359
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 3646055
Benzenesulfonamide, N-2-benzothiazolyl-
CID 555207
N-(1,3-benzothiazol-2-yl)-2,5-difluorobenzenesulfonamide
CID 6465603
2,4-difluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 9116475
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 71456022
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-difluorobenzenesulfonamide
CID 9318700
N-(1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide
CID 669145
4-fluoro-N-(6-fluorobenzo[d]thiazol-2-yl)benzenesulfonamide
CID 3745144
4-((4-fluorophenyl)sulfonyl)-N-(4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)butanamide
CID 18585955

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide (CID 3743741) is 3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nc2c(s1)CCCC2)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The InChIKey is XUGWKSZFFUBAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S2/c14-9-4-3-5-10(8-9)20(17,18)16-13-15-11-6-1-2-7-12(11)19-13/h3-5,8H,1-2,6-7H2,(H,15,16).
What are the key properties of 3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide has a molecular weight of 312.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 3743741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).