N-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide

C21H16FN3O3S2 — CID 35993607

IUPACN-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nc4ccccc4s3)c2)cc1F
InChIInChI=1S/C21H16FN3O3S2/c1-13-9-10-16(12-17(13)22)30(27,28)25-15-6-4-5-14(11-15)20(26)24-21-23-18-7-2-3-8-19(18)29-21/h2-12,25H,1H3,(H,23,24,26)
InChIKeyJWBQHHBOTOHXPR-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.80
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide

N-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide (PubChem CID 35993607) has the molecular formula C21H16FN3O3S2 and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
PubChem CID35993607
Molecular FormulaC21H16FN3O3S2
Molecular Weight441.51 g/mol
Exact Mass441.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nc4ccccc4s3)c2)cc1F
InChIInChI=1S/C21H16FN3O3S2/c1-13-9-10-16(12-17(13)22)30(27,28)25-15-6-4-5-14(11-15)20(26)24-21-23-18-7-2-3-8-19(18)29-21/h2-12,25H,1H3,(H,23,24,26)
InChIKeyJWBQHHBOTOHXPR-UHFFFAOYSA-N
XLogP4.80
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide
CID 9412516
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)benzamide
CID 9416278
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(2,4,6-trimethylphenyl)benzamide
CID 78794508
N-(2,3-dimethylphenyl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 9342427
N-(2-ethyl-6-methylphenyl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 112770785
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 24564520
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(1H-pyrazol-5-yl)benzamide
CID 47835606
2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-N-methylbenzamide
CID 34752536
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 155967978
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 134050501
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 27760804
N-[4-(ethylcarbamoyl)phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 55816215

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide (CID 35993607) is N-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nc4ccccc4s3)c2)cc1F.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is JWBQHHBOTOHXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S2/c1-13-9-10-16(12-17(13)22)30(27,28)25-15-6-4-5-14(11-15)20(26)24-21-23-18-7-2-3-8-19(18)29-21/h2-12,25H,1H3,(H,23,24,26).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide?
N-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 441.51 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 35993607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).