(4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate

C21H21F2NO6S — CID 42988284

IUPAC(4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C21H21F2NO6S/c1-29-20(25)15-4-2-14(3-5-15)13-30-21(26)16-8-10-24(11-9-16)31(27,28)17-6-7-18(22)19(23)12-17/h2-7,12,16H,8-11,13H2,1H3
InChIKeyLMBLDZCGPYNHAQ-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.90
Rot. Bonds6

About (4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate

(4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 42988284) has the molecular formula C21H21F2NO6S and a molecular weight of 453.46 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID42988284
Molecular FormulaC21H21F2NO6S
Molecular Weight453.46 g/mol
Exact Mass453.11
IUPAC Name(4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C21H21F2NO6S/c1-29-20(25)15-4-2-14(3-5-15)13-30-21(26)16-8-10-24(11-9-16)31(27,28)17-6-7-18(22)19(23)12-17/h2-7,12,16H,8-11,13H2,1H3
InChIKeyLMBLDZCGPYNHAQ-UHFFFAOYSA-N
XLogP2.90
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 42981610
(4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4263507
methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 82845277
(4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809179
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46793341
(4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7557858
1-(3,4-difluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 51159101
(3-carbamoylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55641866
(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26096661
methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate
CID 7595375
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 31657307
(5-methoxycarbonylfuran-2-yl)methyl 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
CID 31226393

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 42988284) is (4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate is COC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is LMBLDZCGPYNHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO6S/c1-29-20(25)15-4-2-14(3-5-15)13-30-21(26)16-8-10-24(11-9-16)31(27,28)17-6-7-18(22)19(23)12-17/h2-7,12,16H,8-11,13H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
(4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 453.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 42988284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).