4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide

C23H37N3O5S — CID 133162413

IUPAC4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide
SMILESCCC1CCCCN1CCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C23H37N3O5S/c1-3-19-8-4-5-13-25(19)14-7-12-24-23(27)9-6-15-26(32(2,28)29)20-10-11-21-22(18-20)31-17-16-30-21/h10-11,18-19H,3-9,12-17H2,1-2H3,(H,24,27)
InChIKeyFBXUQTFQOSMUBE-UHFFFAOYSA-N
MW467.63 g/mol
LogP2.77
Rot. Bonds11

About 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide (PubChem CID 133162413) has the molecular formula C23H37N3O5S and a molecular weight of 467.63 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide.

Molecular Properties

Compound Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide
PubChem CID133162413
Molecular FormulaC23H37N3O5S
Molecular Weight467.63 g/mol
Exact Mass467.25
IUPAC Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide
SMILESCCC1CCCCN1CCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C23H37N3O5S/c1-3-19-8-4-5-13-25(19)14-7-12-24-23(27)9-6-15-26(32(2,28)29)20-10-11-21-22(18-20)31-17-16-30-21/h10-11,18-19H,3-9,12-17H2,1-2H3,(H,24,27)
InChIKeyFBXUQTFQOSMUBE-UHFFFAOYSA-N
XLogP2.77
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide
CID 100710774
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide
CID 133219151
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
CID 53287608
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide
CID 100754020
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686363
3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 113146189
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide
CID 43895236
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide
CID 53287677
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53288075
2-(2,4-dichloro-N-methylsulfonylanilino)-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide
CID 43898491
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoic acid
CID 91671468
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 43895820

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide?
The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide (CID 133162413) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide.
What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide?
The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide is CCC1CCCCN1CCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide?
The InChIKey is FBXUQTFQOSMUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O5S/c1-3-19-8-4-5-13-25(19)14-7-12-24-23(27)9-6-15-26(32(2,28)29)20-10-11-21-22(18-20)31-17-16-30-21/h10-11,18-19H,3-9,12-17H2,1-2H3,(H,24,27).
What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide?
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide has a molecular weight of 467.63 g/mol, XLogP of 2.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide is sourced from PubChem (CID 133162413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).