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

C36H34Cl2N4O4S — CID 126617218

IUPAC5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1C(N)=O
InChIInChI=1S/C36H34Cl2N4O4S/c1-46-33-15-13-29(21-31(33)36(39)43)47(44,45)41-18-16-24(17-19-41)35-30-20-25(6-14-32(30)40-42(35)28-11-12-28)34(22-2-7-26(37)8-3-22)23-4-9-27(38)10-5-23/h2-10,13-15,20-21,24,28,34H,11-12,16-19H2,1H3,(H2,39,43)
InChIKeyXFXNKNOCNSQNOS-UHFFFAOYSA-N
MW689.67 g/mol
LogP7.53
Rot. Bonds9

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

5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzamide (PubChem CID 126617218) has the molecular formula C36H34Cl2N4O4S and a molecular weight of 689.67 g/mol. Its IUPAC name is 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzamide.

Molecular Properties

Compound Name5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzamide
PubChem CID126617218
Molecular FormulaC36H34Cl2N4O4S
Molecular Weight689.67 g/mol
Exact Mass688.17
IUPAC Name5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1C(N)=O
InChIInChI=1S/C36H34Cl2N4O4S/c1-46-33-15-13-29(21-31(33)36(39)43)47(44,45)41-18-16-24(17-19-41)35-30-20-25(6-14-32(30)40-42(35)28-11-12-28)34(22-2-7-26(37)8-3-22)23-4-9-27(38)10-5-23/h2-10,13-15,20-21,24,28,34H,11-12,16-19H2,1H3,(H2,39,43)
InChIKeyXFXNKNOCNSQNOS-UHFFFAOYSA-N
XLogP7.53
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.67
LogP ≤ 57.53
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-methoxy-N-methylbenzamide
CID 126617219
4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide
CID 126617184
4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide
CID 126616619
2-methoxy-5-[4-(methylamino)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 119979778
2-[1-(3-carbamoyl-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetic acid
CID 146024578
4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide
CID 126616549
2-methoxy-5-(4-methylsulfonylpiperazin-1-yl)sulfonylbenzamide
CID 171134280
5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde
CID 126655726
5-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]sulfonyl-2-methoxybenzamide
CID 146024604
5-(4-amino-3-methylpiperidin-1-yl)sulfonyl-2-methoxybenzamide
CID 119983942
6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole
CID 126616429
5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride
CID 119989115

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzamide?
The IUPAC name of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzamide (CID 126617218) is 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzamide.
What is the SMILES notation for 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzamide?
The canonical SMILES for 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzamide is COc1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1C(N)=O.
What is the InChIKey of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzamide?
The InChIKey is XFXNKNOCNSQNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl2N4O4S/c1-46-33-15-13-29(21-31(33)36(39)43)47(44,45)41-18-16-24(17-19-41)35-30-20-25(6-14-32(30)40-42(35)28-11-12-28)34(22-2-7-26(37)8-3-22)23-4-9-27(38)10-5-23/h2-10,13-15,20-21,24,28,34H,11-12,16-19H2,1H3,(H2,39,43).
What are the key properties of 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzamide?
5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzamide has a molecular weight of 689.67 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-methoxybenzamide is sourced from PubChem (CID 126617218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).