2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid

C26H22ClN3O3S — CID 18173180

IUPAC2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1C(Cn2nnc3ccccc3c2=O)CCC1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22ClN3O3S/c27-19-10-5-16(6-11-19)17-7-12-20(13-8-17)34-23-14-9-18(24(23)26(32)33)15-30-25(31)21-3-1-2-4-22(21)28-29-30/h1-8,10-13,18,23-24H,9,14-15H2,(H,32,33)
InChIKeyQKYPFBUZQDJQHX-UHFFFAOYSA-N
MW492.00 g/mol
LogP5.38
Rot. Bonds6

About 2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid

2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 18173180) has the molecular formula C26H22ClN3O3S and a molecular weight of 492.00 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
PubChem CID18173180
Molecular FormulaC26H22ClN3O3S
Molecular Weight492.00 g/mol
Exact Mass491.11
IUPAC Name2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1C(Cn2nnc3ccccc3c2=O)CCC1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22ClN3O3S/c27-19-10-5-16(6-11-19)17-7-12-20(13-8-17)34-23-14-9-18(24(23)26(32)33)15-30-25(31)21-3-1-2-4-22(21)28-29-30/h1-8,10-13,18,23-24H,9,14-15H2,(H,32,33)
InChIKeyQKYPFBUZQDJQHX-UHFFFAOYSA-N
XLogP5.38
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 9891358
(1S,2R,5S)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 9870269
(1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 9891814
(1R,2S,5R)-2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 10875332
(1R,2S,5R)-2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 10929404
(1R,2S,5R)-2-[4-(4-methylsulfanylphenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 11123989
(1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 11135133
(1R,2S,5R)-2-[4-(4-cyanophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 11733573
2-[2-Fluoro-4-(2-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825206
2-[2-[4-(4-Chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825219
2-[[4-(4-Chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825387
2-[2-(4'-chloro-biphenyl-4-yl)-ethylsulfanyl]-4-(6-fluoro-4-oxo-4H-benzo[d][1,2,3]triazin-3-yl)-butyric acid methyl ester
CID 66826361

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid (CID 18173180) is 2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid is O=C(O)C1C(Cn2nnc3ccccc3c2=O)CCC1Sc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is QKYPFBUZQDJQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3S/c27-19-10-5-16(6-11-19)17-7-12-20(13-8-17)34-23-14-9-18(24(23)26(32)33)15-30-25(31)21-3-1-2-4-22(21)28-29-30/h1-8,10-13,18,23-24H,9,14-15H2,(H,32,33).
What are the key properties of 2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?
2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 492.00 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 18173180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).