(7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C24H21ClF3NO6S — CID 2484224

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCc1ccc2c(COC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)cc(=O)oc2c1
InChIInChI=1S/C24H21ClF3NO6S/c1-14-2-4-18-16(11-22(30)35-21(18)10-14)13-34-23(31)15-6-8-29(9-7-15)36(32,33)17-3-5-20(25)19(12-17)24(26,27)28/h2-5,10-12,15H,6-9,13H2,1H3
InChIKeyAOHZMUUSLVCCTM-UHFFFAOYSA-N
MW543.95 g/mol
LogP4.92
Rot. Bonds5

About (7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

(7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 2484224) has the molecular formula C24H21ClF3NO6S and a molecular weight of 543.95 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID2484224
Molecular FormulaC24H21ClF3NO6S
Molecular Weight543.95 g/mol
Exact Mass543.07
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCc1ccc2c(COC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)cc(=O)oc2c1
InChIInChI=1S/C24H21ClF3NO6S/c1-14-2-4-18-16(11-22(30)35-21(18)10-14)13-34-23(31)15-6-8-29(9-7-15)36(32,33)17-3-5-20(25)19(12-17)24(26,27)28/h2-5,10-12,15H,6-9,13H2,1H3
InChIKeyAOHZMUUSLVCCTM-UHFFFAOYSA-N
XLogP4.92
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.95
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 29376149
(7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2628583
(7-methyl-2-oxochromen-4-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2482740
(3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42983013
7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one
CID 4532337
[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 24981185
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2-fluoro-4-methylphenyl)piperidine-4-carboxamide
CID 26717687
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823088
[1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46622031
(2-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791129
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 26085814
N-[(2-chlorophenyl)methyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26363632

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 2484224) is (7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is Cc1ccc2c(COC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is AOHZMUUSLVCCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3NO6S/c1-14-2-4-18-16(11-22(30)35-21(18)10-14)13-34-23(31)15-6-8-29(9-7-15)36(32,33)17-3-5-20(25)19(12-17)24(26,27)28/h2-5,10-12,15H,6-9,13H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
(7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 543.95 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2484224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).