tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate

C20H31NO4S — CID 19593183

IUPACtert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate
SMILESCC(C)(C)OC(=O)N(CCCS(=O)(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H31NO4S/c1-20(2,3)25-19(22)21(17-11-6-4-7-12-17)15-10-16-26(23,24)18-13-8-5-9-14-18/h5,8-9,13-14,17H,4,6-7,10-12,15-16H2,1-3H3
InChIKeyWQYWRGKRMWFTLA-UHFFFAOYSA-N
MW381.54 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate

tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate (PubChem CID 19593183) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate
PubChem CID19593183
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Nametert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate
SMILESCC(C)(C)OC(=O)N(CCCS(=O)(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H31NO4S/c1-20(2,3)25-19(22)21(17-11-6-4-7-12-17)15-10-16-26(23,24)18-13-8-5-9-14-18/h5,8-9,13-14,17H,4,6-7,10-12,15-16H2,1-3H3
InChIKeyWQYWRGKRMWFTLA-UHFFFAOYSA-N
XLogP4.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate?
The IUPAC name of tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate (CID 19593183) is tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate?
The canonical SMILES for tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate is CC(C)(C)OC(=O)N(CCCS(=O)(=O)c1ccccc1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate?
The InChIKey is WQYWRGKRMWFTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4S/c1-20(2,3)25-19(22)21(17-11-6-4-7-12-17)15-10-16-26(23,24)18-13-8-5-9-14-18/h5,8-9,13-14,17H,4,6-7,10-12,15-16H2,1-3H3.
What are the key properties of tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate?
tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate has a molecular weight of 381.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate is sourced from PubChem (CID 19593183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).