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

C19H21Cl2NO4S — CID 71955350

IUPAC[4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1cc(Cl)ccc1OS(C)(=O)=O)C(=O)c1ccccc1Cl
InChIInChI=1S/C19H21Cl2NO4S/c1-13(2)11-22(19(23)16-6-4-5-7-17(16)21)12-14-10-15(20)8-9-18(14)26-27(3,24)25/h4-10,13H,11-12H2,1-3H3
InChIKeyVPHQBCHMMRFYTN-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.63
Rot. Bonds7

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

[4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 71955350) has the molecular formula C19H21Cl2NO4S and a molecular weight of 430.35 g/mol. Its IUPAC name is [4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
PubChem CID71955350
Molecular FormulaC19H21Cl2NO4S
Molecular Weight430.35 g/mol
Exact Mass429.06
IUPAC Name[4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1cc(Cl)ccc1OS(C)(=O)=O)C(=O)c1ccccc1Cl
InChIInChI=1S/C19H21Cl2NO4S/c1-13(2)11-22(19(23)16-6-4-5-7-17(16)21)12-14-10-15(20)8-9-18(14)26-27(3,24)25/h4-10,13H,11-12H2,1-3H3
InChIKeyVPHQBCHMMRFYTN-UHFFFAOYSA-N
XLogP4.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.63
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

[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4983938
[4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42812115
[4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42812110
[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5010094
[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4998712
[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3430824
[4-chloro-2-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46135765
[4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71956891
[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate
CID 42812112
[4-chloro-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135721
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955211
[4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46135768

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (CID 71955350) is [4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is CC(C)CN(Cc1cc(Cl)ccc1OS(C)(=O)=O)C(=O)c1ccccc1Cl.
What is the InChIKey of [4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is VPHQBCHMMRFYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO4S/c1-13(2)11-22(19(23)16-6-4-5-7-17(16)21)12-14-10-15(20)8-9-18(14)26-27(3,24)25/h4-10,13H,11-12H2,1-3H3.
What are the key properties of [4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
[4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 430.35 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 71955350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).