2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide

C23H21FN2O2S2 — CID 90315092

IUPAC2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc3scnc3c2)c(F)c1
InChIInChI=1S/C23H21FN2O2S2/c1-23(2,3)26-30(27,28)22-7-5-4-6-18(22)15-8-10-17(19(24)12-15)16-9-11-21-20(13-16)25-14-29-21/h4-14,26H,1-3H3
InChIKeyMGAQVTMTHADOFR-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.85
Rot. Bonds4

About 2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide

2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide (PubChem CID 90315092) has the molecular formula C23H21FN2O2S2 and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
PubChem CID90315092
Molecular FormulaC23H21FN2O2S2
Molecular Weight440.57 g/mol
Exact Mass440.10
IUPAC Name2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc3scnc3c2)c(F)c1
InChIInChI=1S/C23H21FN2O2S2/c1-23(2,3)26-30(27,28)22-7-5-4-6-18(22)15-8-10-17(19(24)12-15)16-9-11-21-20(13-16)25-14-29-21/h4-14,26H,1-3H3
InChIKeyMGAQVTMTHADOFR-UHFFFAOYSA-N
XLogP5.85
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide (CID 90315092) is 2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc3scnc3c2)c(F)c1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
The InChIKey is MGAQVTMTHADOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S2/c1-23(2,3)26-30(27,28)22-7-5-4-6-18(22)15-8-10-17(19(24)12-15)16-9-11-21-20(13-16)25-14-29-21/h4-14,26H,1-3H3.
What are the key properties of 2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide has a molecular weight of 440.57 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 90315092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).