4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide

C23H20FN3O3S2 — CID 121044492

IUPAC4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCc1ccc(C)c2c1s/c(=N\C(=O)c1ccc(NS(=O)(=O)c3ccc(F)cc3)cc1)n2C
InChIInChI=1S/C23H20FN3O3S2/c1-14-4-5-15(2)21-20(14)27(3)23(31-21)25-22(28)16-6-10-18(11-7-16)26-32(29,30)19-12-8-17(24)9-13-19/h4-13,26H,1-3H3/b25-23-
InChIKeyPNNXWYISEBSVMA-BZZOAKBMSA-N
MW469.56 g/mol
LogP4.54
Rot. Bonds4

About 4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide

4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121044492) has the molecular formula C23H20FN3O3S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID121044492
Molecular FormulaC23H20FN3O3S2
Molecular Weight469.56 g/mol
Exact Mass469.09
IUPAC Name4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCc1ccc(C)c2c1s/c(=N\C(=O)c1ccc(NS(=O)(=O)c3ccc(F)cc3)cc1)n2C
InChIInChI=1S/C23H20FN3O3S2/c1-14-4-5-15(2)21-20(14)27(3)23(31-21)25-22(28)16-6-10-18(11-7-16)26-32(29,30)19-12-8-17(24)9-13-19/h4-13,26H,1-3H3/b25-23-
InChIKeyPNNXWYISEBSVMA-BZZOAKBMSA-N
XLogP4.54
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121044492) is 4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide is Cc1ccc(C)c2c1s/c(=N\C(=O)c1ccc(NS(=O)(=O)c3ccc(F)cc3)cc1)n2C.
What is the InChIKey of 4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is PNNXWYISEBSVMA-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H20FN3O3S2/c1-14-4-5-15(2)21-20(14)27(3)23(31-21)25-22(28)16-6-10-18(11-7-16)26-32(29,30)19-12-8-17(24)9-13-19/h4-13,26H,1-3H3/b25-23-.
What are the key properties of 4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 469.56 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121044492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).