4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxy-N-methylbenzamide

C37H36Cl2N4O4S — CID 126617219

IUPAC4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1OC
InChIInChI=1S/C37H36Cl2N4O4S/c1-40-37(44)31-15-14-30(22-34(31)47-2)48(45,46)42-19-17-25(18-20-42)36-32-21-26(7-16-33(32)41-43(36)29-12-13-29)35(23-3-8-27(38)9-4-23)24-5-10-28(39)11-6-24/h3-11,14-16,21-22,25,29,35H,12-13,17-20H2,1-2H3,(H,40,44)
InChIKeyAGFWCFSZHJHACI-UHFFFAOYSA-N
MW703.69 g/mol
LogP7.79
Rot. Bonds9

About 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxy-N-methylbenzamide

4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxy-N-methylbenzamide (PubChem CID 126617219) has the molecular formula C37H36Cl2N4O4S and a molecular weight of 703.69 g/mol. Its IUPAC name is 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxy-N-methylbenzamide
PubChem CID126617219
Molecular FormulaC37H36Cl2N4O4S
Molecular Weight703.69 g/mol
Exact Mass702.18
IUPAC Name4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1OC
InChIInChI=1S/C37H36Cl2N4O4S/c1-40-37(44)31-15-14-30(22-34(31)47-2)48(45,46)42-19-17-25(18-20-42)36-32-21-26(7-16-33(32)41-43(36)29-12-13-29)35(23-3-8-27(38)9-4-23)24-5-10-28(39)11-6-24/h3-11,14-16,21-22,25,29,35H,12-13,17-20H2,1-2H3,(H,40,44)
InChIKeyAGFWCFSZHJHACI-UHFFFAOYSA-N
XLogP7.79
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.69
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide
CID 126617184
5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzamide
CID 126617218
6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole
CID 126616429
5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde
CID 126655726
methyl 2-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzoate
CID 120710099
4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide
CID 126616619
N-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1088320
(3S)-1-(4-chlorophenyl)sulfonyl-N-[4,5-dimethoxy-2-(methylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 34360846
4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide
CID 126616549
1-(4-chlorophenyl)sulfonyl-N-methoxypiperidine-4-carboxamide
CID 27745097
4-chloro-2-methoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 60594030
N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-chloro-2-methoxybenzamide
CID 50847664

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxy-N-methylbenzamide?
The IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxy-N-methylbenzamide (CID 126617219) is 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxy-N-methylbenzamide is CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1OC.
What is the InChIKey of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxy-N-methylbenzamide?
The InChIKey is AGFWCFSZHJHACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36Cl2N4O4S/c1-40-37(44)31-15-14-30(22-34(31)47-2)48(45,46)42-19-17-25(18-20-42)36-32-21-26(7-16-33(32)41-43(36)29-12-13-29)35(23-3-8-27(38)9-4-23)24-5-10-28(39)11-6-24/h3-11,14-16,21-22,25,29,35H,12-13,17-20H2,1-2H3,(H,40,44).
What are the key properties of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxy-N-methylbenzamide?
4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxy-N-methylbenzamide has a molecular weight of 703.69 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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]sulfonyl-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 126617219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).