N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide

C20H20ClFN2O5S — CID 2711703

IUPACN-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H20ClFN2O5S/c21-14-1-3-17(16(22)11-14)23-20(25)13-5-7-24(8-6-13)30(26,27)15-2-4-18-19(12-15)29-10-9-28-18/h1-4,11-13H,5-10H2,(H,23,25)
InChIKeyKUFKRVHVVKTJKJ-UHFFFAOYSA-N
MW454.91 g/mol
LogP3.29
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide

N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 2711703) has the molecular formula C20H20ClFN2O5S and a molecular weight of 454.91 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
PubChem CID2711703
Molecular FormulaC20H20ClFN2O5S
Molecular Weight454.91 g/mol
Exact Mass454.08
IUPAC NameN-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H20ClFN2O5S/c21-14-1-3-17(16(22)11-14)23-20(25)13-5-7-24(8-6-13)30(26,27)15-2-4-18-19(12-15)29-10-9-28-18/h1-4,11-13H,5-10H2,(H,23,25)
InChIKeyKUFKRVHVVKTJKJ-UHFFFAOYSA-N
XLogP3.29
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide
CID 2599995
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 16550888
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 2599017
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 1429043
N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 2709465
1-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-4-carboxamide
CID 18170489
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
(4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
CID 46561414
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-4-carboxamide
CID 55635603
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 20900914
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 1438189

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide (CID 2711703) is N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide is O=C(Nc1ccc(Cl)cc1F)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The InChIKey is KUFKRVHVVKTJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O5S/c21-14-1-3-17(16(22)11-14)23-20(25)13-5-7-24(8-6-13)30(26,27)15-2-4-18-19(12-15)29-10-9-28-18/h1-4,11-13H,5-10H2,(H,23,25).
What are the key properties of N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 454.91 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 2711703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).