butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate

C30H32ClNO7S — CID 71955232

IUPACbutyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
SMILESCCCCOC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(CC2CCCO2)C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C30H32ClNO7S/c1-2-3-18-38-30(34)26-11-5-7-13-28(26)40(35,36)39-23-16-14-22(15-17-23)20-32(21-24-9-8-19-37-24)29(33)25-10-4-6-12-27(25)31/h4-7,10-17,24H,2-3,8-9,18-21H2,1H3
InChIKeySQWWPWFHQMXJMV-UHFFFAOYSA-N
MW586.11 g/mol
LogP5.89
Rot. Bonds12

About butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate

butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate (PubChem CID 71955232) has the molecular formula C30H32ClNO7S and a molecular weight of 586.11 g/mol. Its IUPAC name is butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate.

Molecular Properties

Compound Namebutyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
PubChem CID71955232
Molecular FormulaC30H32ClNO7S
Molecular Weight586.11 g/mol
Exact Mass585.16
IUPAC Namebutyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
SMILESCCCCOC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(CC2CCCO2)C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C30H32ClNO7S/c1-2-3-18-38-30(34)26-11-5-7-13-28(26)40(35,36)39-23-16-14-22(15-17-23)20-32(21-24-9-8-19-37-24)29(33)25-10-4-6-12-27(25)31/h4-7,10-17,24H,2-3,8-9,18-21H2,1H3
InChIKeySQWWPWFHQMXJMV-UHFFFAOYSA-N
XLogP5.89
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.11
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate
CID 98417909
butyl 2-[4-[[furan-2-carbonyl(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955248
2-butoxy-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118857
2-chloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118818
[4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate
CID 71955012
[4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 4019378
[4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4264061
butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955252
[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7414570
2,4-dichloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118825
2-chloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19120008
2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 51895882

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate?
The IUPAC name of butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate (CID 71955232) is butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate.
What is the SMILES notation for butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate?
The canonical SMILES for butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate is CCCCOC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(CC2CCCO2)C(=O)c2ccccc2Cl)cc1.
What is the InChIKey of butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate?
The InChIKey is SQWWPWFHQMXJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClNO7S/c1-2-3-18-38-30(34)26-11-5-7-13-28(26)40(35,36)39-23-16-14-22(15-17-23)20-32(21-24-9-8-19-37-24)29(33)25-10-4-6-12-27(25)31/h4-7,10-17,24H,2-3,8-9,18-21H2,1H3.
What are the key properties of butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate?
butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate has a molecular weight of 586.11 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate is sourced from PubChem (CID 71955232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).