4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate

C18H29NO5S — CID 151749060

IUPAC4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
SMILESCCC(CCCOS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO5S/c1-6-15(19-17(20)24-18(3,4)5)8-7-13-23-25(21,22)16-11-9-14(2)10-12-16/h9-12,15H,6-8,13H2,1-5H3,(H,19,20)
InChIKeyRODDXQRJMNBLMM-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.78
Rot. Bonds8

About 4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate

4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate (PubChem CID 151749060) has the molecular formula C18H29NO5S and a molecular weight of 371.50 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
PubChem CID151749060
Molecular FormulaC18H29NO5S
Molecular Weight371.50 g/mol
Exact Mass371.18
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
SMILESCCC(CCCOS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO5S/c1-6-15(19-17(20)24-18(3,4)5)8-7-13-23-25(21,22)16-11-9-14(2)10-12-16/h9-12,15H,6-8,13H2,1-5H3,(H,19,20)
InChIKeyRODDXQRJMNBLMM-UHFFFAOYSA-N
XLogP3.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.78
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'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
CID 88941686
(2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87113641
tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10718113
methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 15933197
dimethyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
CID 87532215
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
CID 133053457
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate
CID 118279179
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
3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate
CID 166748027

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate (CID 151749060) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate is CCC(CCCOS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate?
The InChIKey is RODDXQRJMNBLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5S/c1-6-15(19-17(20)24-18(3,4)5)8-7-13-23-25(21,22)16-11-9-14(2)10-12-16/h9-12,15H,6-8,13H2,1-5H3,(H,19,20).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate?
4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate has a molecular weight of 371.50 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 151749060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).