[4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate

C20H23NO5S — CID 46110939

IUPAC[4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(C(=O)c2ccc(OC)cc2)C2CC2)cc1
InChIInChI=1S/C20H23NO5S/c1-3-27(23,24)26-19-10-4-15(5-11-19)14-21(17-8-9-17)20(22)16-6-12-18(25-2)13-7-16/h4-7,10-13,17H,3,8-9,14H2,1-2H3
InChIKeyRAMSGQOQRVUFMZ-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.23
Rot. Bonds8

About [4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate

[4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 46110939) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID46110939
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(C(=O)c2ccc(OC)cc2)C2CC2)cc1
InChIInChI=1S/C20H23NO5S/c1-3-27(23,24)26-19-10-4-15(5-11-19)14-21(17-8-9-17)20(22)16-6-12-18(25-2)13-7-16/h4-7,10-13,17H,3,8-9,14H2,1-2H3
InChIKeyRAMSGQOQRVUFMZ-UHFFFAOYSA-N
XLogP3.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 78811592
4-(aminomethyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 119272533
methyl 4-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]benzoate
CID 9298633
N-cyclopropyl-4-(dimethylsulfamoyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 9298439
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
N-cyclopropyl-4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]benzamide
CID 34178936
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-4-nitrobenzamide
CID 9298269
3,5-diacetamido-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 39966520
4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9298751
N-cyclopropyl-4-ethoxy-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9299408
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methylfuran-3-carboxamide
CID 78811219

Frequently Asked Questions

What is the IUPAC name of [4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate (CID 46110939) is [4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(CN(C(=O)c2ccc(OC)cc2)C2CC2)cc1.
What is the InChIKey of [4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is RAMSGQOQRVUFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-3-27(23,24)26-19-10-4-15(5-11-19)14-21(17-8-9-17)20(22)16-6-12-18(25-2)13-7-16/h4-7,10-13,17H,3,8-9,14H2,1-2H3.
What are the key properties of [4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate?
[4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 389.47 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 46110939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).