N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H24N2O5S — CID 3440625

IUPACN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(NC(=O)C2COc3ccccc3O2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H24N2O5S/c1-15-9-10-16(13-20(15)29(25,26)23-11-5-2-6-12-23)22-21(24)19-14-27-17-7-3-4-8-18(17)28-19/h3-4,7-10,13,19H,2,5-6,11-12,14H2,1H3,(H,22,24)
InChIKeyDHWNBVZOUYZZJG-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.95
Rot. Bonds4

About N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3440625) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3440625
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(NC(=O)C2COc3ccccc3O2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H24N2O5S/c1-15-9-10-16(13-20(15)29(25,26)23-11-5-2-6-12-23)22-21(24)19-14-27-17-7-3-4-8-18(17)28-19/h3-4,7-10,13,19H,2,5-6,11-12,14H2,1H3,(H,22,24)
InChIKeyDHWNBVZOUYZZJG-UHFFFAOYSA-N
XLogP2.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-oxo-N-(2-phenylethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 4916035
N,7-dimethyl-3-oxo-N-phenyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 5295635
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylphenoxy)acetamide
CID 3647605
N,2,2-trimethyl-N-[4-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethoxy]phenyl]propanamide
CID 4047705
(E)-3-(4-methoxyphenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6160149
N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615773
7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 5295638
7-methyl-3-oxo-N-(2-phenylethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 5295643
7-methyl-6-(morpholin-4-ylsulfonyl)-2H-1,4-benzoxazin-3(4H)-one
CID 5295631
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 662867
2-(4-ethylphenoxy)-N-[4-(4-morpholinylsulfonyl)phenyl]acetamide
CID 1014119
N-(4-methylphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 2319561

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3440625) is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(NC(=O)C2COc3ccccc3O2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DHWNBVZOUYZZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-9-10-16(13-20(15)29(25,26)23-11-5-2-6-12-23)22-21(24)19-14-27-17-7-3-4-8-18(17)28-19/h3-4,7-10,13,19H,2,5-6,11-12,14H2,1H3,(H,22,24).
What are the key properties of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3440625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).