4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide

C29H28N2O6S — CID 46872529

IUPAC4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide
SMILESCOc1ccc2cc(CCC(=O)CC(Nc3ccc(S(N)(=O)=O)cc3)c3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C29H28N2O6S/c1-35-25-10-5-20-14-19(2-4-21(20)15-25)3-9-24(32)17-27(22-6-13-28-29(16-22)37-18-36-28)31-23-7-11-26(12-8-23)38(30,33)34/h2,4-8,10-16,27,31H,3,9,17-18H2,1H3,(H2,30,33,34)
InChIKeyPHCGQZIQCJXHEJ-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.97
Rot. Bonds10

About 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide

4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide (PubChem CID 46872529) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide
PubChem CID46872529
Molecular FormulaC29H28N2O6S
Molecular Weight532.62 g/mol
Exact Mass532.17
IUPAC Name4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide
SMILESCOc1ccc2cc(CCC(=O)CC(Nc3ccc(S(N)(=O)=O)cc3)c3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C29H28N2O6S/c1-35-25-10-5-20-14-19(2-4-21(20)15-25)3-9-24(32)17-27(22-6-13-28-29(16-22)37-18-36-28)31-23-7-11-26(12-8-23)38(30,33)34/h2,4-8,10-16,27,31H,3,9,17-18H2,1H3,(H2,30,33,34)
InChIKeyPHCGQZIQCJXHEJ-UHFFFAOYSA-N
XLogP4.97
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide with MolForge

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Related Compounds

4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 46239628
4-[[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 46239723
2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol
CID 61045491
4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-oxo-5-phenylpentyl]amino]benzoic acid
CID 7474192
ethyl 4-[[5-(6-methoxynaphthalen-2-yl)-1-(3-methylphenyl)-3-oxopentyl]amino]benzoate
CID 46239422
(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 27013788
N-(1,3-benzodioxol-5-yl)-3-(4-sulfamoylphenyl)propanamide
CID 27648509
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
1-amino-1-(4-chlorophenyl)-5-(6-methoxynaphthalen-2-yl)pentan-3-one
CID 141212870
[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium
CID 9167644
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-3-(4-methoxyphenyl)propanamide
CID 110370645
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8951919

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide (CID 46872529) is 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide is COc1ccc2cc(CCC(=O)CC(Nc3ccc(S(N)(=O)=O)cc3)c3ccc4c(c3)OCO4)ccc2c1.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide?
The InChIKey is PHCGQZIQCJXHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-35-25-10-5-20-14-19(2-4-21(20)15-25)3-9-24(32)17-27(22-6-13-28-29(16-22)37-18-36-28)31-23-7-11-26(12-8-23)38(30,33)34/h2,4-8,10-16,27,31H,3,9,17-18H2,1H3,(H2,30,33,34).
What are the key properties of 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide?
4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide has a molecular weight of 532.62 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1,3-benzodioxol-5-yl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]benzenesulfonamide is sourced from PubChem (CID 46872529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).