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

C35H31Cl3N4O3S — CID 126616925

IUPAC4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1Cl
InChIInChI=1S/C35H31Cl3N4O3S/c36-25-6-1-21(2-7-25)33(22-3-8-26(37)9-4-22)24-5-14-32-30(19-24)34(42(40-32)27-10-11-27)23-15-17-41(18-16-23)46(44,45)28-12-13-29(35(39)43)31(38)20-28/h1-9,12-14,19-20,23,27,33H,10-11,15-18H2,(H2,39,43)
InChIKeyJIUYQCMEOQFPDW-UHFFFAOYSA-N
MW694.08 g/mol
LogP8.18
Rot. Bonds8

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

4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzamide (PubChem CID 126616925) has the molecular formula C35H31Cl3N4O3S and a molecular weight of 694.08 g/mol. Its IUPAC name is 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzamide.

Molecular Properties

Compound Name4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzamide
PubChem CID126616925
Molecular FormulaC35H31Cl3N4O3S
Molecular Weight694.08 g/mol
Exact Mass692.12
IUPAC Name4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1Cl
InChIInChI=1S/C35H31Cl3N4O3S/c36-25-6-1-21(2-7-25)33(22-3-8-26(37)9-4-22)24-5-14-32-30(19-24)34(42(40-32)27-10-11-27)23-15-17-41(18-16-23)46(44,45)28-12-13-29(35(39)43)31(38)20-28/h1-9,12-14,19-20,23,27,33H,10-11,15-18H2,(H2,39,43)
InChIKeyJIUYQCMEOQFPDW-UHFFFAOYSA-N
XLogP8.18
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.08
LogP ≤ 58.18
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

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
4-[(4-Chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-5-yl]methyl]benzamide
CID 126616908
4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-fluoro-N-methylbenzamide
CID 126617184
4-[5-[Bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]benzamide
CID 132471035
4-[4-[5-[Bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidine-1-carbonyl]benzamide
CID 126616745
5-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzoic acid
CID 126616784
4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chloro-N-methylbenzamide
CID 126616835
5-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzamide
CID 126616851
4-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzamide
CID 126616856
4-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid
CID 126616868
3-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonylbenzoic acid
CID 126617067

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-chlorobenzamide?
The IUPAC name of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzamide (CID 126616925) is 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzamide.
What is the SMILES notation for 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzamide?
The canonical SMILES for 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzamide is NC(=O)c1ccc(S(=O)(=O)N2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)cc1Cl.
What is the InChIKey of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzamide?
The InChIKey is JIUYQCMEOQFPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl3N4O3S/c36-25-6-1-21(2-7-25)33(22-3-8-26(37)9-4-22)24-5-14-32-30(19-24)34(42(40-32)27-10-11-27)23-15-17-41(18-16-23)46(44,45)28-12-13-29(35(39)43)31(38)20-28/h1-9,12-14,19-20,23,27,33H,10-11,15-18H2,(H2,39,43).
What are the key properties of 4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzamide?
4-[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]sulfonyl-2-chlorobenzamide has a molecular weight of 694.08 g/mol, XLogP of 8.18, 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]sulfonyl-2-chlorobenzamide is sourced from PubChem (CID 126616925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).