[4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate

C20H23Cl2NO4S — CID 4530183

IUPAC[4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H23Cl2NO4S/c1-14(2)8-9-23(20(24)16-10-17(21)12-18(22)11-16)13-15-4-6-19(7-5-15)27-28(3,25)26/h4-7,10-12,14H,8-9,13H2,1-3H3
InChIKeyHSTYFPQCSJEOHR-UHFFFAOYSA-N
MW444.38 g/mol
LogP5.02
Rot. Bonds8

About [4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate

[4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 4530183) has the molecular formula C20H23Cl2NO4S and a molecular weight of 444.38 g/mol. Its IUPAC name is [4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
PubChem CID4530183
Molecular FormulaC20H23Cl2NO4S
Molecular Weight444.38 g/mol
Exact Mass443.07
IUPAC Name[4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H23Cl2NO4S/c1-14(2)8-9-23(20(24)16-10-17(21)12-18(22)11-16)13-15-4-6-19(7-5-15)27-28(3,25)26/h4-7,10-12,14H,8-9,13H2,1-3H3
InChIKeyHSTYFPQCSJEOHR-UHFFFAOYSA-N
XLogP5.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate (CID 4530183) is [4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate is CC(C)CCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is HSTYFPQCSJEOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO4S/c1-14(2)8-9-23(20(24)16-10-17(21)12-18(22)11-16)13-15-4-6-19(7-5-15)27-28(3,25)26/h4-7,10-12,14H,8-9,13H2,1-3H3.
What are the key properties of [4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate?
[4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 444.38 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4530183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).