4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide

C25H27ClN4O3S — CID 70218624

IUPAC4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide
SMILESCc1cc(Cl)ccc1C(=O)NC1Cc2ccccc2C12CCN(S(=O)(=O)c1cn(C)cn1)CC2
InChIInChI=1S/C25H27ClN4O3S/c1-17-13-19(26)7-8-20(17)24(31)28-22-14-18-5-3-4-6-21(18)25(22)9-11-30(12-10-25)34(32,33)23-15-29(2)16-27-23/h3-8,13,15-16,22H,9-12,14H2,1-2H3,(H,28,31)
InChIKeyLAIUDVCPMLLJFN-UHFFFAOYSA-N
MW499.04 g/mol
LogP3.46
Rot. Bonds4

About 4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide

4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide (PubChem CID 70218624) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide
PubChem CID70218624
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Name4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide
SMILESCc1cc(Cl)ccc1C(=O)NC1Cc2ccccc2C12CCN(S(=O)(=O)c1cn(C)cn1)CC2
InChIInChI=1S/C25H27ClN4O3S/c1-17-13-19(26)7-8-20(17)24(31)28-22-14-18-5-3-4-6-21(18)25(22)9-11-30(12-10-25)34(32,33)23-15-29(2)16-27-23/h3-8,13,15-16,22H,9-12,14H2,1-2H3,(H,28,31)
InChIKeyLAIUDVCPMLLJFN-UHFFFAOYSA-N
XLogP3.46
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide?
The IUPAC name of 4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide (CID 70218624) is 4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide.
What is the SMILES notation for 4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide?
The canonical SMILES for 4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide is Cc1cc(Cl)ccc1C(=O)NC1Cc2ccccc2C12CCN(S(=O)(=O)c1cn(C)cn1)CC2.
What is the InChIKey of 4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide?
The InChIKey is LAIUDVCPMLLJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-17-13-19(26)7-8-20(17)24(31)28-22-14-18-5-3-4-6-21(18)25(22)9-11-30(12-10-25)34(32,33)23-15-29(2)16-27-23/h3-8,13,15-16,22H,9-12,14H2,1-2H3,(H,28,31).
What are the key properties of 4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide?
4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide has a molecular weight of 499.04 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-N-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]benzamide is sourced from PubChem (CID 70218624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).