tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate

C17H25NO4S — CID 164726165

IUPACtert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate
SMILESCc1ccc(S(=O)(=O)C(NC(=O)OC(C)(C)C)C2CCC2)cc1
InChIInChI=1S/C17H25NO4S/c1-12-8-10-14(11-9-12)23(20,21)15(13-6-5-7-13)18-16(19)22-17(2,3)4/h8-11,13,15H,5-7H2,1-4H3,(H,18,19)
InChIKeyJGONNWLLGWCVLL-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate

tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate (PubChem CID 164726165) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate
PubChem CID164726165
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Nametert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate
SMILESCc1ccc(S(=O)(=O)C(NC(=O)OC(C)(C)C)C2CCC2)cc1
InChIInChI=1S/C17H25NO4S/c1-12-8-10-14(11-9-12)23(20,21)15(13-6-5-7-13)18-16(19)22-17(2,3)4/h8-11,13,15H,5-7H2,1-4H3,(H,18,19)
InChIKeyJGONNWLLGWCVLL-UHFFFAOYSA-N
XLogP3.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10287389
[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate
CID 87618278
tert-butyl N-[1-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]piperidin-4-yl]carbamate
CID 150667469
tert-butyl N-[(cyclohexylamino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]carbamate
CID 46222281
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
CID 133053457
tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
CID 102169340
tert-butyl N-[3-[[(1S)-1-(4-methylphenyl)ethyl]amino]cyclohexyl]carbamate
CID 113263051

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate?
The IUPAC name of tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate (CID 164726165) is tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate is Cc1ccc(S(=O)(=O)C(NC(=O)OC(C)(C)C)C2CCC2)cc1.
What is the InChIKey of tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate?
The InChIKey is JGONNWLLGWCVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-12-8-10-14(11-9-12)23(20,21)15(13-6-5-7-13)18-16(19)22-17(2,3)4/h8-11,13,15H,5-7H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate?
tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate has a molecular weight of 339.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate is sourced from PubChem (CID 164726165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).