[4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate

C15H21NO4S — CID 127045881

IUPAC[4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C15H21NO4S/c1-2-21(18,19)20-14-10-8-13(9-11-14)16-15(17)12-6-4-3-5-7-12/h8-12H,2-7H2,1H3,(H,16,17)
InChIKeyOANARLBVDCTXGB-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.93
Rot. Bonds5

About [4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate

[4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate (PubChem CID 127045881) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is [4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate
PubChem CID127045881
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name[4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C15H21NO4S/c1-2-21(18,19)20-14-10-8-13(9-11-14)16-15(17)12-6-4-3-5-7-12/h8-12H,2-7H2,1H3,(H,16,17)
InChIKeyOANARLBVDCTXGB-UHFFFAOYSA-N
XLogP2.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
N-[4-(4-methoxyanilino)phenyl]cyclohexanecarboxamide
CID 112987504
[4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155532639
[4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155516238
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]cyclopentanecarboxamide
CID 2649885
N-[4-(cyanomethoxy)phenyl]cyclooctanecarboxamide
CID 65018856
N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]cyclohexanecarboxamide
CID 43369242
N-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]cyclohexanecarboxamide
CID 155811692
N-[4-(dipropylsulfamoyl)phenyl]cyclohexanecarboxamide
CID 1213799
N-(4-hydroxyphenyl)cycloheptanecarboxamide
CID 62589451
[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536657
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate?
The IUPAC name of [4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate (CID 127045881) is [4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate.
What is the SMILES notation for [4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate?
The canonical SMILES for [4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of [4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate?
The InChIKey is OANARLBVDCTXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-21(18,19)20-14-10-8-13(9-11-14)16-15(17)12-6-4-3-5-7-12/h8-12H,2-7H2,1H3,(H,16,17).
What are the key properties of [4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate?
[4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate has a molecular weight of 311.40 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate is sourced from PubChem (CID 127045881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).