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

C14H13F3N2O2S2 — CID 71456022

IUPACN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2c(s1)CCCC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2S2/c15-14(16,17)9-4-3-5-10(8-9)23(20,21)19-13-18-11-6-1-2-7-12(11)22-13/h3-5,8H,1-2,6-7H2,(H,18,19)
InChIKeyRSVIMJAOPIERTN-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.84
Rot. Bonds3

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

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 71456022) has the molecular formula C14H13F3N2O2S2 and a molecular weight of 362.40 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID71456022
Molecular FormulaC14H13F3N2O2S2
Molecular Weight362.40 g/mol
Exact Mass362.04
IUPAC NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2c(s1)CCCC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2S2/c15-14(16,17)9-4-3-5-10(8-9)23(20,21)19-13-18-11-6-1-2-7-12(11)22-13/h3-5,8H,1-2,6-7H2,(H,18,19)
InChIKeyRSVIMJAOPIERTN-UHFFFAOYSA-N
XLogP3.84
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide (CID 71456022) is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1nc2c(s1)CCCC2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RSVIMJAOPIERTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S2/c15-14(16,17)9-4-3-5-10(8-9)23(20,21)19-13-18-11-6-1-2-7-12(11)22-13/h3-5,8H,1-2,6-7H2,(H,18,19).
What are the key properties of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 362.40 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71456022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).