[4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate

C20H23ClN2O4S — CID 71956603

IUPAC[4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
SMILESCCNC(=O)N(Cc1ccc(OS(=O)(=O)c2c(C)cccc2Cl)cc1)C1CC1
InChIInChI=1S/C20H23ClN2O4S/c1-3-22-20(24)23(16-9-10-16)13-15-7-11-17(12-8-15)27-28(25,26)19-14(2)5-4-6-18(19)21/h4-8,11-12,16H,3,9-10,13H2,1-2H3,(H,22,24)
InChIKeyXMPIJQMVXQSZTM-UHFFFAOYSA-N
MW422.93 g/mol
LogP4.11
Rot. Bonds7

About [4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate

[4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate (PubChem CID 71956603) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is [4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
PubChem CID71956603
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name[4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
SMILESCCNC(=O)N(Cc1ccc(OS(=O)(=O)c2c(C)cccc2Cl)cc1)C1CC1
InChIInChI=1S/C20H23ClN2O4S/c1-3-22-20(24)23(16-9-10-16)13-15-7-11-17(12-8-15)27-28(25,26)19-14(2)5-4-6-18(19)21/h4-8,11-12,16H,3,9-10,13H2,1-2H3,(H,22,24)
InChIKeyXMPIJQMVXQSZTM-UHFFFAOYSA-N
XLogP4.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71956569
[4-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 83283105
1-benzyl-1-cyclopropyl-3-ethylurea
CID 127578302
[4-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71956601
[4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955416
[3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71955236
[3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 91634131
[4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 46110939
[4-[[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46111196
[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 3539961
[4-[[ethylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 2-(dimethylsulfamoyl)benzenesulfonate
CID 71955012
(4-acetylphenyl) 2,6-dichlorobenzenesulfonate
CID 26946032

Frequently Asked Questions

What is the IUPAC name of [4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The IUPAC name of [4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate (CID 71956603) is [4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate.
What is the SMILES notation for [4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The canonical SMILES for [4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate is CCNC(=O)N(Cc1ccc(OS(=O)(=O)c2c(C)cccc2Cl)cc1)C1CC1.
What is the InChIKey of [4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The InChIKey is XMPIJQMVXQSZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-3-22-20(24)23(16-9-10-16)13-15-7-11-17(12-8-15)27-28(25,26)19-14(2)5-4-6-18(19)21/h4-8,11-12,16H,3,9-10,13H2,1-2H3,(H,22,24).
What are the key properties of [4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
[4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate has a molecular weight of 422.93 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate is sourced from PubChem (CID 71956603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).