4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

C23H20FN3O3S2 — CID 121044601

IUPAC4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
SMILESCC(C)c1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)sc2c1
InChIInChI=1S/C23H20FN3O3S2/c1-14(2)16-5-12-20-21(13-16)31-23(25-20)26-22(28)15-3-8-18(9-4-15)27-32(29,30)19-10-6-17(24)7-11-19/h3-14,27H,1-2H3,(H,25,26,28)
InChIKeyAQRVESIWVLAVOV-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.61
Rot. Bonds6

About 4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 121044601) has the molecular formula C23H20FN3O3S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
PubChem CID121044601
Molecular FormulaC23H20FN3O3S2
Molecular Weight469.56 g/mol
Exact Mass469.09
IUPAC Name4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
SMILESCC(C)c1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)sc2c1
InChIInChI=1S/C23H20FN3O3S2/c1-14(2)16-5-12-20-21(13-16)31-23(25-20)26-22(28)15-3-8-18(9-4-15)27-32(29,30)19-10-6-17(24)7-11-19/h3-14,27H,1-2H3,(H,25,26,28)
InChIKeyAQRVESIWVLAVOV-UHFFFAOYSA-N
XLogP5.61
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chlorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 121045055
4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235419
4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 121045218
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 24564520
3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7267158
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 18560934
4-cyano-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7202790
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
4-[(4-chlorophenyl)sulfonylamino]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 18575791
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-fluorobenzamide
CID 3594581
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 53269170
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16825438

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (CID 121044601) is 4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is CC(C)c1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)sc2c1.
What is the InChIKey of 4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is AQRVESIWVLAVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S2/c1-14(2)16-5-12-20-21(13-16)31-23(25-20)26-22(28)15-3-8-18(9-4-15)27-32(29,30)19-10-6-17(24)7-11-19/h3-14,27H,1-2H3,(H,25,26,28).
What are the key properties of 4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 469.56 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 121044601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).