3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate

C21H33NO5S — CID 133053457

IUPAC3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H33NO5S/c1-16-7-13-19(14-8-16)28(24,25)26-15-5-6-17-9-11-18(12-10-17)22-20(23)27-21(2,3)4/h7-8,13-14,17-18H,5-6,9-12,15H2,1-4H3,(H,22,23)
InChIKeyVUDXHZGZGMZOGX-UHFFFAOYSA-N
MW411.56 g/mol
LogP4.56
Rot. Bonds7

About 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate

3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate (PubChem CID 133053457) has the molecular formula C21H33NO5S and a molecular weight of 411.56 g/mol. Its IUPAC name is 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
PubChem CID133053457
Molecular FormulaC21H33NO5S
Molecular Weight411.56 g/mol
Exact Mass411.21
IUPAC Name3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H33NO5S/c1-16-7-13-19(14-8-16)28(24,25)26-15-5-6-17-9-11-18(12-10-17)22-20(23)27-21(2,3)4/h7-8,13-14,17-18H,5-6,9-12,15H2,1-4H3,(H,22,23)
InChIKeyVUDXHZGZGMZOGX-UHFFFAOYSA-N
XLogP4.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 156865833
[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 87372698
4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
CID 151749060
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate
CID 87481298
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
(2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87113641
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid
CID 91444664

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate (CID 133053457) is 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC2CCC(NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate?
The InChIKey is VUDXHZGZGMZOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5S/c1-16-7-13-19(14-8-16)28(24,25)26-15-5-6-17-9-11-18(12-10-17)22-20(23)27-21(2,3)4/h7-8,13-14,17-18H,5-6,9-12,15H2,1-4H3,(H,22,23).
What are the key properties of 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate?
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate has a molecular weight of 411.56 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 133053457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).