[4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate

C22H29NO5S — CID 89140569

IUPAC[4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate
SMILESCC(C)OC(C=O)Cc1ccc(NCCCc2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H29NO5S/c1-17(2)27-22(16-24)15-19-6-10-20(11-7-19)23-14-4-5-18-8-12-21(13-9-18)28-29(3,25)26/h6-13,16-17,22-23H,4-5,14-15H2,1-3H3
InChIKeyYKKIKDLXVZRILF-UHFFFAOYSA-N
MW419.54 g/mol
LogP3.60
Rot. Bonds12

About [4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate

[4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate (PubChem CID 89140569) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is [4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate
PubChem CID89140569
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Name[4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate
SMILESCC(C)OC(C=O)Cc1ccc(NCCCc2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H29NO5S/c1-17(2)27-22(16-24)15-19-6-10-20(11-7-19)23-14-4-5-18-8-12-21(13-9-18)28-29(3,25)26/h6-13,16-17,22-23H,4-5,14-15H2,1-3H3
InChIKeyYKKIKDLXVZRILF-UHFFFAOYSA-N
XLogP3.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-[[4-(4-ethoxy-5-oxopentyl)anilino]methyl]naphthalen-2-yl] methanesulfonate
CID 89367085
[4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate
CID 87845434
4-chloro-N-[3-(4-methoxyphenyl)propyl]aniline
CID 69045313
[4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate
CID 4131650
[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 150985802
(2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid
CID 59639976
[4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate
CID 3577672
propan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate
CID 87297010
methyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate
CID 11385963
3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid
CID 150637391
4-phenoxy-N-(3-phenylpropyl)aniline
CID 39430776
4-propan-2-yloxy-N-(2-pyridin-4-ylethyl)aniline
CID 60863119

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate?
The IUPAC name of [4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate (CID 89140569) is [4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate is CC(C)OC(C=O)Cc1ccc(NCCCc2ccc(OS(C)(=O)=O)cc2)cc1.
What is the InChIKey of [4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate?
The InChIKey is YKKIKDLXVZRILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-17(2)27-22(16-24)15-19-6-10-20(11-7-19)23-14-4-5-18-8-12-21(13-9-18)28-29(3,25)26/h6-13,16-17,22-23H,4-5,14-15H2,1-3H3.
What are the key properties of [4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate?
[4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate has a molecular weight of 419.54 g/mol, XLogP of 3.60, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(3-oxo-2-propan-2-yloxypropyl)anilino]propyl]phenyl] methanesulfonate is sourced from PubChem (CID 89140569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).