tert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate

C32H64N4O6S2 — CID 159288412

IUPACtert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CNS(=O)C(C)(C)C)CC1.CC(C)(C)OC(=O)NC1CCC(CNS(=O)C(C)(C)C)CC1
InChIInChI=1S/2C16H32N2O3S/c2*1-15(2,3)21-14(19)18-13-9-7-12(8-10-13)11-17-22(20)16(4,5)6/h2*12-13,17H,7-11H2,1-6H3,(H,18,19)
InChIKeyKZUMFMLJLQMEKI-UHFFFAOYSA-N
MW665.02 g/mol
LogP6.24
Rot. Bonds8

About tert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate

tert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate (PubChem CID 159288412) has the molecular formula C32H64N4O6S2 and a molecular weight of 665.02 g/mol. Its IUPAC name is tert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate
PubChem CID159288412
Molecular FormulaC32H64N4O6S2
Molecular Weight665.02 g/mol
Exact Mass664.43
IUPAC Nametert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CNS(=O)C(C)(C)C)CC1.CC(C)(C)OC(=O)NC1CCC(CNS(=O)C(C)(C)C)CC1
InChIInChI=1S/2C16H32N2O3S/c2*1-15(2,3)21-14(19)18-13-9-7-12(8-10-13)11-17-22(20)16(4,5)6/h2*12-13,17H,7-11H2,1-6H3,(H,18,19)
InChIKeyKZUMFMLJLQMEKI-UHFFFAOYSA-N
XLogP6.24
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.02
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid
CID 91444664
(4-aminocyclohexyl)methanol;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;hydrochloride
CID 159376194
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549
tert-butyl N-[4-(tert-butylamino)cyclohexyl]carbamate
CID 69286066
tert-butyl N-(4-arsanylcyclohexyl)carbamate
CID 173124516
tert-butyl N-[4-(3,3-dimethylbutanoylamino)cyclohexyl]carbamate
CID 86277406
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
tert-butyl N-[4-(2-methoxyethoxyamino)cyclohexyl]carbamate
CID 82715215
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl N-ethylcarbamate
CID 176736316
tert-butyl N-(4-aminocyclooctyl)carbamate
CID 147656644
tert-butyl N-(cyclopropylmethylamino)carbamate
CID 67491579

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate (CID 159288412) is tert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CNS(=O)C(C)(C)C)CC1.CC(C)(C)OC(=O)NC1CCC(CNS(=O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate?
The InChIKey is KZUMFMLJLQMEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H32N2O3S/c2*1-15(2,3)21-14(19)18-13-9-7-12(8-10-13)11-17-22(20)16(4,5)6/h2*12-13,17H,7-11H2,1-6H3,(H,18,19).
What are the key properties of tert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate has a molecular weight of 665.02 g/mol, XLogP of 6.24, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(tert-butylsulfinylamino)methyl]cyclohexyl]carbamate is sourced from PubChem (CID 159288412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).