4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid

C25H21FN4O4S — CID 66825300

IUPAC4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid
SMILESCc1ccc(C(=O)Nc2ccc(SC(CCn3nnc4ccc(F)cc4c3=O)C(=O)O)cc2)cc1
InChIInChI=1S/C25H21FN4O4S/c1-15-2-4-16(5-3-15)23(31)27-18-7-9-19(10-8-18)35-22(25(33)34)12-13-30-24(32)20-14-17(26)6-11-21(20)28-29-30/h2-11,14,22H,12-13H2,1H3,(H,27,31)(H,33,34)
InChIKeyCLZWRGTUXMCMGJ-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.13
Rot. Bonds8

About 4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid

4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid (PubChem CID 66825300) has the molecular formula C25H21FN4O4S and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid
PubChem CID66825300
Molecular FormulaC25H21FN4O4S
Molecular Weight492.53 g/mol
Exact Mass492.13
IUPAC Name4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid
SMILESCc1ccc(C(=O)Nc2ccc(SC(CCn3nnc4ccc(F)cc4c3=O)C(=O)O)cc2)cc1
InChIInChI=1S/C25H21FN4O4S/c1-15-2-4-16(5-3-15)23(31)27-18-7-9-19(10-8-18)35-22(25(33)34)12-13-30-24(32)20-14-17(26)6-11-21(20)28-29-30/h2-11,14,22H,12-13H2,1H3,(H,27,31)(H,33,34)
InChIKeyCLZWRGTUXMCMGJ-UHFFFAOYSA-N
XLogP4.13
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid with MolForge

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Related Compounds

N-(sec-butyl)-2-({4-[(phenylthio)methyl]benzoyl}amino)benzamide
CID 2942959
N-isobutyl-2-({4-[(phenylthio)methyl]benzoyl}amino)benzamide
CID 2193610
2-({4-[(phenylthio)methyl]benzoyl}amino)-N-propylbenzamide
CID 2205225
2-[(4-{[(3-fluorophenyl)carbonyl]amino}phenyl)sulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)butanoic acid
CID 56959289
4-(4-Oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid
CID 56960314
2-[4-[(4-Fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960450
2-[4-(3-Fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960595
2-[[4-(3-Fluoro-4-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960869
2-[4-(3,4-Difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960870
2-[[4-(4-Fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960872
2-[[4-(4-Fluorophenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56961012
2-[2-[4-(3-Fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56961014

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid?
The IUPAC name of 4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid (CID 66825300) is 4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid?
The canonical SMILES for 4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid is Cc1ccc(C(=O)Nc2ccc(SC(CCn3nnc4ccc(F)cc4c3=O)C(=O)O)cc2)cc1.
What is the InChIKey of 4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid?
The InChIKey is CLZWRGTUXMCMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4S/c1-15-2-4-16(5-3-15)23(31)27-18-7-9-19(10-8-18)35-22(25(33)34)12-13-30-24(32)20-14-17(26)6-11-21(20)28-29-30/h2-11,14,22H,12-13H2,1H3,(H,27,31)(H,33,34).
What are the key properties of 4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid?
4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid has a molecular weight of 492.53 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 66825300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).