[4-(cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate

C19H21NO4S — CID 127045883

IUPAC[4-(cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCC3)cc2)cc1
InChIInChI=1S/C19H21NO4S/c1-14-6-12-18(13-7-14)25(22,23)24-17-10-8-16(9-11-17)20-19(21)15-4-2-3-5-15/h6-13,15H,2-5H2,1H3,(H,20,21)
InChIKeyIPQFASYJHPSAIH-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.89
Rot. Bonds5

About [4-(cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate

[4-(cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate (PubChem CID 127045883) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [4-(cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate
PubChem CID127045883
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[4-(cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCC3)cc2)cc1
InChIInChI=1S/C19H21NO4S/c1-14-6-12-18(13-7-14)25(22,23)24-17-10-8-16(9-11-17)20-19(21)15-4-2-3-5-15/h6-13,15H,2-5H2,1H3,(H,20,21)
InChIKeyIPQFASYJHPSAIH-UHFFFAOYSA-N
XLogP3.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.89
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-(Acetylamino)phenyl 2,4,6-trimethylbenzenesulfonate
CID 2269538
4-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 4-(acetylamino)benzenesulfonate
CID 2925476
N-(4-methoxyphenyl)-4-{methyl[(4-methylphenyl)sulfonyl]amino}butanamide
CID 4639063
4-Cyclohexaneamidophenyl ethane-1-sulfonate
CID 127045881
[4-(Cyclohexanecarbonylamino)phenyl] sulfamate
CID 127046605
(2-Propan-2-ylphenyl) 4-(butanoylamino)benzenesulfonate
CID 145986970
[4-(Cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate
CID 155522133
[4-(Cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155532639
[4-(Cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate
CID 155538277
[4-(Cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155541761
[4-(Cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155560593
[4-(Cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155563065

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate (CID 127045883) is [4-(cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCC3)cc2)cc1.
What is the InChIKey of [4-(cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate?
The InChIKey is IPQFASYJHPSAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-6-12-18(13-7-14)25(22,23)24-17-10-8-16(9-11-17)20-19(21)15-4-2-3-5-15/h6-13,15H,2-5H2,1H3,(H,20,21).
What are the key properties of [4-(cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate?
[4-(cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate has a molecular weight of 359.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 127045883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).