N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H26N2O5S — CID 5309474

IUPACN-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)C1
InChIInChI=1S/C22H26N2O5S/c1-15-11-16(2)13-24(12-15)30(26,27)18-9-7-17(8-10-18)23-22(25)21-14-28-19-5-3-4-6-20(19)29-21/h3-10,15-16,21H,11-14H2,1-2H3,(H,23,25)
InChIKeyXWGPSZXPTCQYHK-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.13
Rot. Bonds4

About N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 5309474) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID5309474
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC NameN-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)C1
InChIInChI=1S/C22H26N2O5S/c1-15-11-16(2)13-24(12-15)30(26,27)18-9-7-17(8-10-18)23-22(25)21-14-28-19-5-3-4-6-20(19)29-21/h3-10,15-16,21H,11-14H2,1-2H3,(H,23,25)
InChIKeyXWGPSZXPTCQYHK-UHFFFAOYSA-N
XLogP3.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 5309474) is N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)C1.
What is the InChIKey of N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is XWGPSZXPTCQYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-15-11-16(2)13-24(12-15)30(26,27)18-9-7-17(8-10-18)23-22(25)21-14-28-19-5-3-4-6-20(19)29-21/h3-10,15-16,21H,11-14H2,1-2H3,(H,23,25).
What are the key properties of N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 5309474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).