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

C22H26N2O6S — CID 1455662

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C22H26N2O6S/c1-28-18-4-2-3-16(13-18)15-23-22(25)17-7-9-24(10-8-17)31(26,27)19-5-6-20-21(14-19)30-12-11-29-20/h2-6,13-14,17H,7-12,15H2,1H3,(H,23,25)
InChIKeyQMTOKVNWQJBCIT-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.18
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 1455662) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID1455662
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C22H26N2O6S/c1-28-18-4-2-3-16(13-18)15-23-22(25)17-7-9-24(10-8-17)31(26,27)19-5-6-20-21(14-19)30-12-11-29-20/h2-6,13-14,17H,7-12,15H2,1H3,(H,23,25)
InChIKeyQMTOKVNWQJBCIT-UHFFFAOYSA-N
XLogP2.18
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide (CID 1455662) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide is COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is QMTOKVNWQJBCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-28-18-4-2-3-16(13-18)15-23-22(25)17-7-9-24(10-8-17)31(26,27)19-5-6-20-21(14-19)30-12-11-29-20/h2-6,13-14,17H,7-12,15H2,1H3,(H,23,25).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 1455662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).