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

C13H12F2N2O2S2 — CID 22201612

IUPAC3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(F)c(F)c1
InChIInChI=1S/C13H12F2N2O2S2/c14-9-6-5-8(7-10(9)15)21(18,19)17-13-16-11-3-1-2-4-12(11)20-13/h5-7H,1-4H2,(H,16,17)
InChIKeyHOZLRVPXNLCALJ-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.10
Rot. Bonds3

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

3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide (PubChem CID 22201612) has the molecular formula C13H12F2N2O2S2 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
PubChem CID22201612
Molecular FormulaC13H12F2N2O2S2
Molecular Weight330.38 g/mol
Exact Mass330.03
IUPAC Name3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(F)c(F)c1
InChIInChI=1S/C13H12F2N2O2S2/c14-9-6-5-8(7-10(9)15)21(18,19)17-13-16-11-3-1-2-4-12(11)20-13/h5-7H,1-4H2,(H,16,17)
InChIKeyHOZLRVPXNLCALJ-UHFFFAOYSA-N
XLogP3.10
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3,4-dimethylbenzenesulfonamide
CID 84569915
3-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791735
4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 116528503
3-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 91949648
2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzenesulfonamide
CID 3566516
4-cyano-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-methylbenzenesulfonamide
CID 106919755
methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
CID 95907167
5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 3323683
2,3,5,6-tetramethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201617
4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 61073899
2,3,4,5,6-pentamethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201616
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(ethylamino)pyridine-4-sulfonamide
CID 62152569

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide (CID 22201612) is 3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The InChIKey is HOZLRVPXNLCALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S2/c14-9-6-5-8(7-10(9)15)21(18,19)17-13-16-11-3-1-2-4-12(11)20-13/h5-7H,1-4H2,(H,16,17).
What are the key properties of 3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide has a molecular weight of 330.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 22201612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).