ethyl N-benzyl-N-(1,2-dimethyl-2-prop-2-enylcyclohexyl)sulfamate

C20H31NO3S — CID 174468529

IUPACethyl N-benzyl-N-(1,2-dimethyl-2-prop-2-enylcyclohexyl)sulfamate
SMILESC=CCC1(C)CCCCC1(C)N(Cc1ccccc1)S(=O)(=O)OCC
InChIInChI=1S/C20H31NO3S/c1-5-14-19(3)15-10-11-16-20(19,4)21(25(22,23)24-6-2)17-18-12-8-7-9-13-18/h5,7-9,12-13H,1,6,10-11,14-17H2,2-4H3
InChIKeyZCYYKTCBTLCQTH-UHFFFAOYSA-N
MW365.54 g/mol
LogP4.68
Rot. Bonds8

About ethyl N-benzyl-N-(1,2-dimethyl-2-prop-2-enylcyclohexyl)sulfamate

ethyl N-benzyl-N-(1,2-dimethyl-2-prop-2-enylcyclohexyl)sulfamate (PubChem CID 174468529) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is ethyl N-benzyl-N-(1,2-dimethyl-2-prop-2-enylcyclohexyl)sulfamate.

Molecular Properties

Compound Nameethyl N-benzyl-N-(1,2-dimethyl-2-prop-2-enylcyclohexyl)sulfamate
PubChem CID174468529
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC Nameethyl N-benzyl-N-(1,2-dimethyl-2-prop-2-enylcyclohexyl)sulfamate
SMILESC=CCC1(C)CCCCC1(C)N(Cc1ccccc1)S(=O)(=O)OCC
InChIInChI=1S/C20H31NO3S/c1-5-14-19(3)15-10-11-16-20(19,4)21(25(22,23)24-6-2)17-18-12-8-7-9-13-18/h5,7-9,12-13H,1,6,10-11,14-17H2,2-4H3
InChIKeyZCYYKTCBTLCQTH-UHFFFAOYSA-N
XLogP4.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-benzyl-N-(1,2-dimethyl-2-prop-2-enylcyclohexyl)sulfamate?
The IUPAC name of ethyl N-benzyl-N-(1,2-dimethyl-2-prop-2-enylcyclohexyl)sulfamate (CID 174468529) is ethyl N-benzyl-N-(1,2-dimethyl-2-prop-2-enylcyclohexyl)sulfamate.
What is the SMILES notation for ethyl N-benzyl-N-(1,2-dimethyl-2-prop-2-enylcyclohexyl)sulfamate?
The canonical SMILES for ethyl N-benzyl-N-(1,2-dimethyl-2-prop-2-enylcyclohexyl)sulfamate is C=CCC1(C)CCCCC1(C)N(Cc1ccccc1)S(=O)(=O)OCC.
What is the InChIKey of ethyl N-benzyl-N-(1,2-dimethyl-2-prop-2-enylcyclohexyl)sulfamate?
The InChIKey is ZCYYKTCBTLCQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-5-14-19(3)15-10-11-16-20(19,4)21(25(22,23)24-6-2)17-18-12-8-7-9-13-18/h5,7-9,12-13H,1,6,10-11,14-17H2,2-4H3.
What are the key properties of ethyl N-benzyl-N-(1,2-dimethyl-2-prop-2-enylcyclohexyl)sulfamate?
ethyl N-benzyl-N-(1,2-dimethyl-2-prop-2-enylcyclohexyl)sulfamate has a molecular weight of 365.54 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-benzyl-N-(1,2-dimethyl-2-prop-2-enylcyclohexyl)sulfamate is sourced from PubChem (CID 174468529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).