[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate

C19H22ClNO4S — CID 4998712

IUPAC[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO4S/c1-14(2)12-21(19(22)16-7-9-17(20)10-8-16)13-15-5-4-6-18(11-15)25-26(3,23)24/h4-11,14H,12-13H2,1-3H3
InChIKeyYYLGMNVTWRVLJV-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.98
Rot. Bonds7

About [3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate

[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 4998712) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is [3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
PubChem CID4998712
Molecular FormulaC19H22ClNO4S
Molecular Weight395.91 g/mol
Exact Mass395.10
IUPAC Name[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO4S/c1-14(2)12-21(19(22)16-7-9-17(20)10-8-16)13-15-5-4-6-18(11-15)25-26(3,23)24/h4-11,14H,12-13H2,1-3H3
InChIKeyYYLGMNVTWRVLJV-UHFFFAOYSA-N
XLogP3.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.98
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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Related Compounds

[3-[[(4-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4148791
[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3430824
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775414
[3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4684039
[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4581489
[3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3668371
[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5081603
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276
[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 7127122
[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4181322
[3-[[(4-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4120583

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (CID 4998712) is [3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is CC(C)CN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is YYLGMNVTWRVLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-14(2)12-21(19(22)16-7-9-17(20)10-8-16)13-15-5-4-6-18(11-15)25-26(3,23)24/h4-11,14H,12-13H2,1-3H3.
What are the key properties of [3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 395.91 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4998712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).