N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide

C21H22F2N2O6S — CID 2709465

IUPACN-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H22F2N2O6S/c22-21(23)31-16-3-1-15(2-4-16)24-20(26)14-7-9-25(10-8-14)32(27,28)17-5-6-18-19(13-17)30-12-11-29-18/h1-6,13-14,21H,7-12H2,(H,24,26)
InChIKeyLMBSMWNNTANSPK-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.10
Rot. Bonds6

About N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide

N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 2709465) has the molecular formula C21H22F2N2O6S and a molecular weight of 468.48 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
PubChem CID2709465
Molecular FormulaC21H22F2N2O6S
Molecular Weight468.48 g/mol
Exact Mass468.12
IUPAC NameN-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H22F2N2O6S/c22-21(23)31-16-3-1-15(2-4-16)24-20(26)14-7-9-25(10-8-14)32(27,28)17-5-6-18-19(13-17)30-12-11-29-18/h1-6,13-14,21H,7-12H2,(H,24,26)
InChIKeyLMBSMWNNTANSPK-UHFFFAOYSA-N
XLogP3.10
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 26800860
N-[4-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 34033203
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075592
N-[4-(difluoromethoxy)phenyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26894793
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
1-(2,6-dichlorophenyl)sulfonyl-N-[4-(difluoromethoxy)phenyl]piperidine-4-carboxamide
CID 34033160
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dipropoxyphenyl)piperidine-4-carboxamide
CID 16551227
N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 2711703
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 30872924
1-(3,4-dimethylphenyl)sulfonyl-N-(4-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 55748874
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 1432051
1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide
CID 42125952

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide (CID 2709465) is N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide is O=C(Nc1ccc(OC(F)F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The InChIKey is LMBSMWNNTANSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O6S/c22-21(23)31-16-3-1-15(2-4-16)24-20(26)14-7-9-25(10-8-14)32(27,28)17-5-6-18-19(13-17)30-12-11-29-18/h1-6,13-14,21H,7-12H2,(H,24,26).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 468.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 2709465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).