1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea

C20H15FN4O3S2 — CID 46394211

IUPAC1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1
InChIInChI=1S/C20H15FN4O3S2/c21-13-6-8-14(9-7-13)22-19(26)23-15-10-11-18-17(12-15)24-20(29-18)25-30(27,28)16-4-2-1-3-5-16/h1-12H,(H,24,25)(H2,22,23,26)
InChIKeyXWWRSCZQGWHPOI-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.88
Rot. Bonds5

About 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea

1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea (PubChem CID 46394211) has the molecular formula C20H15FN4O3S2 and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea
PubChem CID46394211
Molecular FormulaC20H15FN4O3S2
Molecular Weight442.50 g/mol
Exact Mass442.06
IUPAC Name1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1
InChIInChI=1S/C20H15FN4O3S2/c21-13-6-8-14(9-7-13)22-19(26)23-15-10-11-18-17(12-15)24-20(29-18)25-30(27,28)16-4-2-1-3-5-16/h1-12H,(H,24,25)(H2,22,23,26)
InChIKeyXWWRSCZQGWHPOI-UHFFFAOYSA-N
XLogP4.88
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea with MolForge

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea
CID 20972630
N-[5-(benzenesulfonamido)-1,3-benzothiazol-2-yl]acetamide
CID 20971886
1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea
CID 46394214
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 46382534
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea
CID 46382550
1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea
CID 46382121
N-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 25041063
N-[5-(benzenesulfonamido)-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46379293
1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea
CID 46382570
4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 3745144
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea (CID 46394211) is 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1.
What is the InChIKey of 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea?
The InChIKey is XWWRSCZQGWHPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3S2/c21-13-6-8-14(9-7-13)22-19(26)23-15-10-11-18-17(12-15)24-20(29-18)25-30(27,28)16-4-2-1-3-5-16/h1-12H,(H,24,25)(H2,22,23,26).
What are the key properties of 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea?
1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea has a molecular weight of 442.50 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 46394211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).