4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid

C35H31Cl2N3O4S — CID 126616868

IUPAC4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1
InChIInChI=1S/C35H31Cl2N3O4S/c36-27-8-1-22(2-9-27)33(23-3-10-28(37)11-4-23)26-7-16-32-31(21-26)34(40(38-32)29-12-13-29)24-17-19-39(20-18-24)45(43,44)30-14-5-25(6-15-30)35(41)42/h1-11,14-16,21,24,29,33H,12-13,17-20H2,(H,41,42)
InChIKeySAHBYJFTZSPAIY-UHFFFAOYSA-N
MW660.62 g/mol
LogP8.12
Rot. Bonds8

About 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid

4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 126616868) has the molecular formula C35H31Cl2N3O4S and a molecular weight of 660.62 g/mol. Its IUPAC name is 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID126616868
Molecular FormulaC35H31Cl2N3O4S
Molecular Weight660.62 g/mol
Exact Mass659.14
IUPAC Name4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1
InChIInChI=1S/C35H31Cl2N3O4S/c36-27-8-1-22(2-9-27)33(23-3-10-28(37)11-4-23)26-7-16-32-31(21-26)34(40(38-32)29-12-13-29)24-17-19-39(20-18-24)45(43,44)30-14-5-25(6-15-30)35(41)42/h1-11,14-16,21,24,29,33H,12-13,17-20H2,(H,41,42)
InChIKeySAHBYJFTZSPAIY-UHFFFAOYSA-N
XLogP8.12
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.62
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 126616846
3-[[4-[5-[(4-Chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616849
4-[(4-Chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzoic acid
CID 126616869
4-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 126616874
5-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide
CID 126616900
3-[[4-[5-[(4-Chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126617169
4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide
CID 126617184
2-[[5-[Bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]methyl]benzoic acid
CID 132470967
4-[5-[Bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]benzoic acid
CID 132471034
4-[4-([6-[Bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino)piperidine-1-sulfonyl]benzoic acid
CID 121471777
3-[[4-[5-[Bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126616769
5-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 126616773

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid (CID 126616868) is 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1.
What is the InChIKey of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is SAHBYJFTZSPAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N3O4S/c36-27-8-1-22(2-9-27)33(23-3-10-28(37)11-4-23)26-7-16-32-31(21-26)34(40(38-32)29-12-13-29)24-17-19-39(20-18-24)45(43,44)30-14-5-25(6-15-30)35(41)42/h1-11,14-16,21,24,29,33H,12-13,17-20H2,(H,41,42).
What are the key properties of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid?
4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 660.62 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 126616868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).