4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide

C14H12FN3O2S2 — CID 1251891

IUPAC4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2c(C)ccc3nsnc23)ccc1F
InChIInChI=1S/C14H12FN3O2S2/c1-8-3-6-12-14(17-21-16-12)13(8)18-22(19,20)10-4-5-11(15)9(2)7-10/h3-7,18H,1-2H3
InChIKeyIBMREOWQCODKPN-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.25
Rot. Bonds3

About 4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide

4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide (PubChem CID 1251891) has the molecular formula C14H12FN3O2S2 and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide
PubChem CID1251891
Molecular FormulaC14H12FN3O2S2
Molecular Weight337.40 g/mol
Exact Mass337.04
IUPAC Name4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2c(C)ccc3nsnc23)ccc1F
InChIInChI=1S/C14H12FN3O2S2/c1-8-3-6-12-14(17-21-16-12)13(8)18-22(19,20)10-4-5-11(15)9(2)7-10/h3-7,18H,1-2H3
InChIKeyIBMREOWQCODKPN-UHFFFAOYSA-N
XLogP3.25
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3626162
N-(2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 756494
N-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 6467686
N-(2,5-Dimethylphenyl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 577518
N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 758956
N-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide
CID 1090944
N-(2,1,3-benzothiadiazol-4-yl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 653855
Bis(methylsulfonyl)(5-methylbenzo[c]1,2,5-thiadiazol-4-yl)amine
CID 3240195
N-(2,1,3-benzothiadiazol-4-yl)-2,4,6-trimethylbenzenesulfonamide
CID 3244325
N-(4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 949019
N-(4-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5002537
5-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 646231

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide (CID 1251891) is 4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2c(C)ccc3nsnc23)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide?
The InChIKey is IBMREOWQCODKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S2/c1-8-3-6-12-14(17-21-16-12)13(8)18-22(19,20)10-4-5-11(15)9(2)7-10/h3-7,18H,1-2H3.
What are the key properties of 4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide?
4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide has a molecular weight of 337.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 1251891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).