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

C35H31Cl2N3O4S — CID 126617067

IUPAC3-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1
InChIInChI=1S/C35H31Cl2N3O4S/c36-27-9-4-22(5-10-27)33(23-6-11-28(37)12-7-23)25-8-15-32-31(21-25)34(40(38-32)29-13-14-29)24-16-18-39(19-17-24)45(43,44)30-3-1-2-26(20-30)35(41)42/h1-12,15,20-21,24,29,33H,13-14,16-19H2,(H,41,42)
InChIKeyIQPFRZNGBKWEBY-UHFFFAOYSA-N
MW660.62 g/mol
LogP8.12
Rot. Bonds8

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

3-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 126617067) has the molecular formula C35H31Cl2N3O4S and a molecular weight of 660.62 g/mol. Its IUPAC name is 3-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID126617067
Molecular FormulaC35H31Cl2N3O4S
Molecular Weight660.62 g/mol
Exact Mass659.14
IUPAC Name3-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1
InChIInChI=1S/C35H31Cl2N3O4S/c36-27-9-4-22(5-10-27)33(23-6-11-28(37)12-7-23)25-8-15-32-31(21-25)34(40(38-32)29-13-14-29)24-16-18-39(19-17-24)45(43,44)30-3-1-2-26(20-30)35(41)42/h1-12,15,20-21,24,29,33H,13-14,16-19H2,(H,41,42)
InChIKeyIQPFRZNGBKWEBY-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid (CID 126617067) is 3-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1.
What is the InChIKey of 3-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is IQPFRZNGBKWEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N3O4S/c36-27-9-4-22(5-10-27)33(23-6-11-28(37)12-7-23)25-8-15-32-31(21-25)34(40(38-32)29-13-14-29)24-16-18-39(19-17-24)45(43,44)30-3-1-2-26(20-30)35(41)42/h1-12,15,20-21,24,29,33H,13-14,16-19H2,(H,41,42).
What are the key properties of 3-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid?
3-[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 3-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 126617067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).