(cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate

C15H19NO5S — CID 135072791

IUPAC(cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC(=O)OCC2=CCCCC2)cc1
InChIInChI=1S/C15H19NO5S/c1-12-7-9-14(10-8-12)22(18,19)21-16-15(17)20-11-13-5-3-2-4-6-13/h5,7-10H,2-4,6,11H2,1H3,(H,16,17)
InChIKeyGLSVLYUDVYADDB-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.84
Rot. Bonds5

About (cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate

(cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate (PubChem CID 135072791) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is (cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate
PubChem CID135072791
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name(cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC(=O)OCC2=CCCCC2)cc1
InChIInChI=1S/C15H19NO5S/c1-12-7-9-14(10-8-12)22(18,19)21-16-15(17)20-11-13-5-3-2-4-6-13/h5,7-10H,2-4,6,11H2,1H3,(H,16,17)
InChIKeyGLSVLYUDVYADDB-UHFFFAOYSA-N
XLogP2.84
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclohexen-1-ylmethyl N-(4-methoxyphenyl)carbamate
CID 16750613
ethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate
CID 134181721
ethyl (2S)-3-(cyclopenten-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 11024204
(6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate
CID 145442713
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 3637173
2-(cyclohexen-1-yl)-1-(4-methylphenyl)ethanone
CID 116659602
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 55392642
4-(cyclohexen-1-ylmethoxycarbonyl)benzoate
CID 18324577
ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 139987823
cyclopenten-1-yl 4-methylbenzenesulfonate
CID 54481545
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 730729

Frequently Asked Questions

What is the IUPAC name of (cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate?
The IUPAC name of (cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate (CID 135072791) is (cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate.
What is the SMILES notation for (cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate?
The canonical SMILES for (cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ONC(=O)OCC2=CCCCC2)cc1.
What is the InChIKey of (cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate?
The InChIKey is GLSVLYUDVYADDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-12-7-9-14(10-8-12)22(18,19)21-16-15(17)20-11-13-5-3-2-4-6-13/h5,7-10H,2-4,6,11H2,1H3,(H,16,17).
What are the key properties of (cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate?
(cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate has a molecular weight of 325.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate is sourced from PubChem (CID 135072791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).