tert-butyl N-[1-[3-ethenyl-4-(ethenylsulfonylamino)phenyl]ethyl]carbamate

C17H24N2O4S — CID 76587252

IUPACtert-butyl N-[1-[3-ethenyl-4-(ethenylsulfonylamino)phenyl]ethyl]carbamate
SMILESC=Cc1cc(C(C)NC(=O)OC(C)(C)C)ccc1NS(=O)(=O)C=C
InChIInChI=1S/C17H24N2O4S/c1-7-13-11-14(9-10-15(13)19-24(21,22)8-2)12(3)18-16(20)23-17(4,5)6/h7-12,19H,1-2H2,3-6H3,(H,18,20)
InChIKeyMRTDTMUCFHWSSB-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.80
Rot. Bonds6

About tert-butyl N-[1-[3-ethenyl-4-(ethenylsulfonylamino)phenyl]ethyl]carbamate

tert-butyl N-[1-[3-ethenyl-4-(ethenylsulfonylamino)phenyl]ethyl]carbamate (PubChem CID 76587252) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is tert-butyl N-[1-[3-ethenyl-4-(ethenylsulfonylamino)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-ethenyl-4-(ethenylsulfonylamino)phenyl]ethyl]carbamate
PubChem CID76587252
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Nametert-butyl N-[1-[3-ethenyl-4-(ethenylsulfonylamino)phenyl]ethyl]carbamate
SMILESC=Cc1cc(C(C)NC(=O)OC(C)(C)C)ccc1NS(=O)(=O)C=C
InChIInChI=1S/C17H24N2O4S/c1-7-13-11-14(9-10-15(13)19-24(21,22)8-2)12(3)18-16(20)23-17(4,5)6/h7-12,19H,1-2H2,3-6H3,(H,18,20)
InChIKeyMRTDTMUCFHWSSB-UHFFFAOYSA-N
XLogP3.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate
CID 59861757
tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[1-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 58393122

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-ethenyl-4-(ethenylsulfonylamino)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-ethenyl-4-(ethenylsulfonylamino)phenyl]ethyl]carbamate (CID 76587252) is tert-butyl N-[1-[3-ethenyl-4-(ethenylsulfonylamino)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-ethenyl-4-(ethenylsulfonylamino)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-ethenyl-4-(ethenylsulfonylamino)phenyl]ethyl]carbamate is C=Cc1cc(C(C)NC(=O)OC(C)(C)C)ccc1NS(=O)(=O)C=C.
What is the InChIKey of tert-butyl N-[1-[3-ethenyl-4-(ethenylsulfonylamino)phenyl]ethyl]carbamate?
The InChIKey is MRTDTMUCFHWSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-7-13-11-14(9-10-15(13)19-24(21,22)8-2)12(3)18-16(20)23-17(4,5)6/h7-12,19H,1-2H2,3-6H3,(H,18,20).
What are the key properties of tert-butyl N-[1-[3-ethenyl-4-(ethenylsulfonylamino)phenyl]ethyl]carbamate?
tert-butyl N-[1-[3-ethenyl-4-(ethenylsulfonylamino)phenyl]ethyl]carbamate has a molecular weight of 352.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-ethenyl-4-(ethenylsulfonylamino)phenyl]ethyl]carbamate is sourced from PubChem (CID 76587252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).