tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate

C14H21NO4S — CID 67213765

IUPACtert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
SMILESCc1ccc(S(=O)(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H21NO4S/c1-11-5-7-12(8-6-11)20(17,18)10-9-15-13(16)19-14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16)
InChIKeyLGTQMUXPCMPRQD-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.29
Rot. Bonds4

About tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate

tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate (PubChem CID 67213765) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
PubChem CID67213765
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Nametert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
SMILESCc1ccc(S(=O)(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H21NO4S/c1-11-5-7-12(8-6-11)20(17,18)10-9-15-13(16)19-14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16)
InChIKeyLGTQMUXPCMPRQD-UHFFFAOYSA-N
XLogP2.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 146225806
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
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[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
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tert-butyl N-[2-[[2-methyl-2-(4-propylsulfonylphenyl)propanoyl]amino]ethyl]carbamate
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2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate
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[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
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[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate (CID 67213765) is tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate is Cc1ccc(S(=O)(=O)CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate?
The InChIKey is LGTQMUXPCMPRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-11-5-7-12(8-6-11)20(17,18)10-9-15-13(16)19-14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate?
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate has a molecular weight of 299.39 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate is sourced from PubChem (CID 67213765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).