3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

C86H62Cl2F2N10O16S6 — CID 167665914

IUPAC3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccsn2)cc1Cl.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccsn2)cc1F.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ncccn2)cc1Cl.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ncccn2)cc1F
InChIInChI=1S/C22H16ClN3O4S.C22H16FN3O4S.C21H15ClN2O4S2.C21H15FN2O4S2/c2*23-19-10-18(21-25-6-1-7-26-21)16(8-15(19)11-24)12-31(29,30)20-9-14(22(27)28)4-5-17(20)13-2-3-13;2*22-18-9-17(19-5-6-29-24-19)15(7-14(18)10-23)11-30(27,28)20-8-13(21(25)26)3-4-16(20)12-1-2-12/h2*1,4-10,13H,2-3,12H2,(H,27,28);2*3-9,12H,1-2,11H2,(H,25,26)
InChIKeySQESUXKNIHFCSM-UHFFFAOYSA-N
MW1792.80 g/mol
LogP17.18
Rot. Bonds24

About 3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167665914) has the molecular formula C86H62Cl2F2N10O16S6 and a molecular weight of 1792.80 g/mol. Its IUPAC name is 3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167665914
Molecular FormulaC86H62Cl2F2N10O16S6
Molecular Weight1792.80 g/mol
Exact Mass1790.20
IUPAC Name3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccsn2)cc1Cl.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccsn2)cc1F.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ncccn2)cc1Cl.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ncccn2)cc1F
InChIInChI=1S/C22H16ClN3O4S.C22H16FN3O4S.C21H15ClN2O4S2.C21H15FN2O4S2/c2*23-19-10-18(21-25-6-1-7-26-21)16(8-15(19)11-24)12-31(29,30)20-9-14(22(27)28)4-5-17(20)13-2-3-13;2*22-18-9-17(19-5-6-29-24-19)15(7-14(18)10-23)11-30(27,28)20-8-13(21(25)26)3-4-16(20)12-1-2-12/h2*1,4-10,13H,2-3,12H2,(H,27,28);2*3-9,12H,1-2,11H2,(H,25,26)
InChIKeySQESUXKNIHFCSM-UHFFFAOYSA-N
XLogP17.18
TPSA458.26 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001792.80
LogP ≤ 517.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid with MolForge

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Related Compounds

3-[[4-Chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(4-chloro-5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167633646
3-[[5-cyano-4-fluoro-2-(3H-pyrrol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
CID 167622939
4-Tert-butyl-3-[(5-cyano-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid;3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[(4-fluoro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]benzoic acid
CID 167702212

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167665914) is 3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccsn2)cc1Cl.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccsn2)cc1F.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ncccn2)cc1Cl.N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ncccn2)cc1F.
What is the InChIKey of 3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is SQESUXKNIHFCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4S.C22H16FN3O4S.C21H15ClN2O4S2.C21H15FN2O4S2/c2*23-19-10-18(21-25-6-1-7-26-21)16(8-15(19)11-24)12-31(29,30)20-9-14(22(27)28)4-5-17(20)13-2-3-13;2*22-18-9-17(19-5-6-29-24-19)15(7-14(18)10-23)11-30(27,28)20-8-13(21(25)26)3-4-16(20)12-1-2-12/h2*1,4-10,13H,2-3,12H2,(H,27,28);2*3-9,12H,1-2,11H2,(H,25,26).
What are the key properties of 3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 1792.80 g/mol, XLogP of 17.18, 24 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-5-cyano-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-cyano-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[(5-cyano-4-fluoro-2-pyrimidin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[5-cyano-4-fluoro-2-(1,2-thiazol-3-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167665914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).