4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide

C22H17FN4O4S3 — CID 2097266

IUPAC4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESO=C(CSc1nc2ccccc2s1)NNC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FN4O4S3/c23-15-7-9-16(10-8-15)27-34(30,31)17-11-5-14(6-12-17)21(29)26-25-20(28)13-32-22-24-18-3-1-2-4-19(18)33-22/h1-12,27H,13H2,(H,25,28)(H,26,29)
InChIKeyBVXKAKBOHPKOHJ-UHFFFAOYSA-N
MW516.60 g/mol
LogP3.79
Rot. Bonds7

About 4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide

4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide (PubChem CID 2097266) has the molecular formula C22H17FN4O4S3 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide
PubChem CID2097266
Molecular FormulaC22H17FN4O4S3
Molecular Weight516.60 g/mol
Exact Mass516.04
IUPAC Name4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESO=C(CSc1nc2ccccc2s1)NNC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FN4O4S3/c23-15-7-9-16(10-8-15)27-34(30,31)17-11-5-14(6-12-17)21(29)26-25-20(28)13-32-22-24-18-3-1-2-4-19(18)33-22/h1-12,27H,13H2,(H,25,28)(H,26,29)
InChIKeyBVXKAKBOHPKOHJ-UHFFFAOYSA-N
XLogP3.79
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2621082
N-[4-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 46521478
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1299526
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide
CID 43853404
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]acetamide
CID 6737806
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-[2-(2-fluorophenyl)acetyl]benzohydrazide
CID 24635702
2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide
CID 25038920
N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide
CID 41184498
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993897
4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 124530269
4-[(4-fluorophenyl)sulfamoyl]-N-(2-phenylsulfanylethyl)benzamide
CID 26444549

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide?
The IUPAC name of 4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide (CID 2097266) is 4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide is O=C(CSc1nc2ccccc2s1)NNC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide?
The InChIKey is BVXKAKBOHPKOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4S3/c23-15-7-9-16(10-8-15)27-34(30,31)17-11-5-14(6-12-17)21(29)26-25-20(28)13-32-22-24-18-3-1-2-4-19(18)33-22/h1-12,27H,13H2,(H,25,28)(H,26,29).
What are the key properties of 4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide?
4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide has a molecular weight of 516.60 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 2097266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).