1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone

C22H26N2O5S — CID 110827741

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
SMILESCC1CCCN(S(=O)(=O)c2ccc(NCC(=O)c3ccc4c(c3)OCCO4)cc2)C1
InChIInChI=1S/C22H26N2O5S/c1-16-3-2-10-24(15-16)30(26,27)19-7-5-18(6-8-19)23-14-20(25)17-4-9-21-22(13-17)29-12-11-28-21/h4-9,13,16,23H,2-3,10-12,14-15H2,1H3
InChIKeyLEHJROLXERZJDD-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.17
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone (PubChem CID 110827741) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
PubChem CID110827741
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
SMILESCC1CCCN(S(=O)(=O)c2ccc(NCC(=O)c3ccc4c(c3)OCCO4)cc2)C1
InChIInChI=1S/C22H26N2O5S/c1-16-3-2-10-24(15-16)30(26,27)19-7-5-18(6-8-19)23-14-20(25)17-4-9-21-22(13-17)29-12-11-28-21/h4-9,13,16,23H,2-3,10-12,14-15H2,1H3
InChIKeyLEHJROLXERZJDD-UHFFFAOYSA-N
XLogP3.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110825912
1-(4-fluorophenyl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110825400
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829385
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829801
2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110827989
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110828288
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 26919598
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 6969777

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone (CID 110827741) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone is CC1CCCN(S(=O)(=O)c2ccc(NCC(=O)c3ccc4c(c3)OCCO4)cc2)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone?
The InChIKey is LEHJROLXERZJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16-3-2-10-24(15-16)30(26,27)19-7-5-18(6-8-19)23-14-20(25)17-4-9-21-22(13-17)29-12-11-28-21/h4-9,13,16,23H,2-3,10-12,14-15H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone has a molecular weight of 430.53 g/mol, XLogP of 3.17, 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-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone is sourced from PubChem (CID 110827741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).