4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide

C23H26FN3O2S2 — CID 166384617

IUPAC4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide
SMILESCC(NC1CCCc2nc(-c3ccc(F)cc3)sc21)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C23H26FN3O2S2/c1-15(16-9-13-19(14-10-16)31(28,29)27(2)3)25-20-5-4-6-21-22(20)30-23(26-21)17-7-11-18(24)12-8-17/h7-15,20,25H,4-6H2,1-3H3
InChIKeyVCVDBHDNHSDPCF-UHFFFAOYSA-N
MW459.61 g/mol
LogP4.93
Rot. Bonds6

About 4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide

4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 166384617) has the molecular formula C23H26FN3O2S2 and a molecular weight of 459.61 g/mol. Its IUPAC name is 4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID166384617
Molecular FormulaC23H26FN3O2S2
Molecular Weight459.61 g/mol
Exact Mass459.15
IUPAC Name4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide
SMILESCC(NC1CCCc2nc(-c3ccc(F)cc3)sc21)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C23H26FN3O2S2/c1-15(16-9-13-19(14-10-16)31(28,29)27(2)3)25-20-5-4-6-21-22(20)30-23(26-21)17-7-11-18(24)12-8-17/h7-15,20,25H,4-6H2,1-3H3
InChIKeyVCVDBHDNHSDPCF-UHFFFAOYSA-N
XLogP4.93
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide (CID 166384617) is 4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide is CC(NC1CCCc2nc(-c3ccc(F)cc3)sc21)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is VCVDBHDNHSDPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2S2/c1-15(16-9-13-19(14-10-16)31(28,29)27(2)3)25-20-5-4-6-21-22(20)30-23(26-21)17-7-11-18(24)12-8-17/h7-15,20,25H,4-6H2,1-3H3.
What are the key properties of 4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide?
4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 459.61 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 166384617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).