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

C33H29Cl2N3O4S — CID 126617144

IUPAC4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid
SMILESCn1nc(C2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C33H29Cl2N3O4S/c1-37-30-15-8-25(31(21-2-9-26(34)10-3-21)22-4-11-27(35)12-5-22)20-29(30)32(36-37)23-16-18-38(19-17-23)43(41,42)28-13-6-24(7-14-28)33(39)40/h2-15,20,23,31H,16-19H2,1H3,(H,39,40)
InChIKeyDQNARGNJPTWFMG-UHFFFAOYSA-N
MW634.59 g/mol
LogP7.33
Rot. Bonds7

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

4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 126617144) has the molecular formula C33H29Cl2N3O4S and a molecular weight of 634.59 g/mol. Its IUPAC name is 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID126617144
Molecular FormulaC33H29Cl2N3O4S
Molecular Weight634.59 g/mol
Exact Mass633.13
IUPAC Name4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid
SMILESCn1nc(C2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C33H29Cl2N3O4S/c1-37-30-15-8-25(31(21-2-9-26(34)10-3-21)22-4-11-27(35)12-5-22)20-29(30)32(36-37)23-16-18-38(19-17-23)43(41,42)28-13-6-24(7-14-28)33(39)40/h2-15,20,23,31H,16-19H2,1H3,(H,39,40)
InChIKeyDQNARGNJPTWFMG-UHFFFAOYSA-N
XLogP7.33
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 57.33
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 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid (CID 126617144) is 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid is Cn1nc(C2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21.
What is the InChIKey of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is DQNARGNJPTWFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2N3O4S/c1-37-30-15-8-25(31(21-2-9-26(34)10-3-21)22-4-11-27(35)12-5-22)20-29(30)32(36-37)23-16-18-38(19-17-23)43(41,42)28-13-6-24(7-14-28)33(39)40/h2-15,20,23,31H,16-19H2,1H3,(H,39,40).
What are the key properties of 4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid?
4-[4-[5-[bis(4-chlorophenyl)methyl]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 634.59 g/mol, XLogP of 7.33, 7 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]-1-methylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 126617144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).