1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C21H19ClFNO5S — CID 34155150

IUPAC1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1cc2ccccc2o1)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H19ClFNO5S/c22-18-12-17(5-6-19(18)23)30(26,27)24-9-7-14(8-10-24)21(25)28-13-16-11-15-3-1-2-4-20(15)29-16/h1-6,11-12,14H,7-10,13H2
InChIKeyHIEDNULEBRQQIB-UHFFFAOYSA-N
MW451.90 g/mol
LogP4.37
Rot. Bonds5

About 1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate

1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 34155150) has the molecular formula C21H19ClFNO5S and a molecular weight of 451.90 g/mol. Its IUPAC name is 1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID34155150
Molecular FormulaC21H19ClFNO5S
Molecular Weight451.90 g/mol
Exact Mass451.07
IUPAC Name1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1cc2ccccc2o1)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H19ClFNO5S/c22-18-12-17(5-6-19(18)23)30(26,27)24-9-7-14(8-10-24)21(25)28-13-16-11-15-3-1-2-4-20(15)29-16/h1-6,11-12,14H,7-10,13H2
InChIKeyHIEDNULEBRQQIB-UHFFFAOYSA-N
XLogP4.37
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzofuran-2-ylmethyl 1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
CID 31144574
(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26096661
N-(3-chloro-4-fluorophenyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26695983
(4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809179
(2-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809181
(5-methyl-1,2-oxazol-3-yl)methyl 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 27543624
(2-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791129
[2-(4-fluorophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 1158068
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 16570353
ethyl 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
(4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 42988284

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 34155150) is 1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate is O=C(OCc1cc2ccccc2o1)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is HIEDNULEBRQQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO5S/c22-18-12-17(5-6-19(18)23)30(26,27)24-9-7-14(8-10-24)21(25)28-13-16-11-15-3-1-2-4-20(15)29-16/h1-6,11-12,14H,7-10,13H2.
What are the key properties of 1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 451.90 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-ylmethyl 1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 34155150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).