[6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate

C25H29NO5S — CID 89367085

IUPAC[6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate
SMILESCCOC(C=O)CCCc1ccc(NCc2ccc3cc(OS(C)(=O)=O)ccc3c2)cc1
InChIInChI=1S/C25H29NO5S/c1-3-30-25(18-27)6-4-5-19-8-12-23(13-9-19)26-17-20-7-10-22-16-24(31-32(2,28)29)14-11-21(22)15-20/h7-16,18,25-26H,3-6,17H2,1-2H3
InChIKeyPZYBLRQZZCVPJO-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.72
Rot. Bonds12

About [6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate

[6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate (PubChem CID 89367085) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is [6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate.

Molecular Properties

Compound Name[6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate
PubChem CID89367085
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name[6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate
SMILESCCOC(C=O)CCCc1ccc(NCc2ccc3cc(OS(C)(=O)=O)ccc3c2)cc1
InChIInChI=1S/C25H29NO5S/c1-3-30-25(18-27)6-4-5-19-8-12-23(13-9-19)26-17-20-7-10-22-16-24(31-32(2,28)29)14-11-21(22)15-20/h7-16,18,25-26H,3-6,17H2,1-2H3
InChIKeyPZYBLRQZZCVPJO-UHFFFAOYSA-N
XLogP4.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate
CID 89140569
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-methoxy-3-[4-[(6-methylsulfonyloxynaphthalen-2-yl)methylamino]phenyl]propanoic acid
CID 87871881
(2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid
CID 59639976
4-fluoro-N-[(6-methoxynaphthalen-2-yl)methyl]aniline
CID 29054094
methyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate
CID 11385963
N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline
CID 170160231
[2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 87619098
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoic acid
CID 10439118
4-butyl-N-[(3,5-dimethylphenyl)methyl]aniline
CID 60685123
[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 150985802
N-[4-[(4-butylphenyl)methylamino]phenyl]propane-2-sulfonamide
CID 24850159
2-ethoxy-N-[(6-methoxynaphthalen-2-yl)methyl]propan-1-amine
CID 115655584

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate?
The IUPAC name of [6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate (CID 89367085) is [6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate.
What is the SMILES notation for [6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate?
The canonical SMILES for [6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate is CCOC(C=O)CCCc1ccc(NCc2ccc3cc(OS(C)(=O)=O)ccc3c2)cc1.
What is the InChIKey of [6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate?
The InChIKey is PZYBLRQZZCVPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-3-30-25(18-27)6-4-5-19-8-12-23(13-9-19)26-17-20-7-10-22-16-24(31-32(2,28)29)14-11-21(22)15-20/h7-16,18,25-26H,3-6,17H2,1-2H3.
What are the key properties of [6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate?
[6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate has a molecular weight of 455.58 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate is sourced from PubChem (CID 89367085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).