[4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate

C21H25NO5S — CID 5175343

IUPAC[4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(NC(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25NO5S/c1-16-7-13-20(14-8-16)28(24,25)27-19-11-9-18(10-12-19)22-21(23)26-15-17-5-3-2-4-6-17/h2-8,13-14,18-19H,9-12,15H2,1H3,(H,22,23)
InChIKeyCMYNAYOIFBSOQQ-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.94
Rot. Bonds6

About [4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate

[4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate (PubChem CID 5175343) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate
PubChem CID5175343
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(NC(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25NO5S/c1-16-7-13-20(14-8-16)28(24,25)27-19-11-9-18(10-12-19)22-21(23)26-15-17-5-3-2-4-6-17/h2-8,13-14,18-19H,9-12,15H2,1H3,(H,22,23)
InChIKeyCMYNAYOIFBSOQQ-UHFFFAOYSA-N
XLogP3.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate (CID 5175343) is [4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC(NC(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of [4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is CMYNAYOIFBSOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-16-7-13-20(14-8-16)28(24,25)27-19-11-9-18(10-12-19)22-21(23)26-15-17-5-3-2-4-6-17/h2-8,13-14,18-19H,9-12,15H2,1H3,(H,22,23).
What are the key properties of [4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate?
[4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 403.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylmethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 5175343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).