tert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate

C19H23NO5S — CID 11188083

IUPACtert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate
SMILESCc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C2=CCC3(CC3)C2=O)cc1
InChIInChI=1S/C19H23NO5S/c1-13-5-7-14(8-6-13)26(23,24)20(17(22)25-18(2,3)4)15-9-10-19(11-12-19)16(15)21/h5-9H,10-12H2,1-4H3
InChIKeyMYDVNBSQTQTQID-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate

tert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate (PubChem CID 11188083) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is tert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate
PubChem CID11188083
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Nametert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate
SMILESCc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C2=CCC3(CC3)C2=O)cc1
InChIInChI=1S/C19H23NO5S/c1-13-5-7-14(8-6-13)26(23,24)20(17(22)25-18(2,3)4)15-9-10-19(11-12-19)16(15)21/h5-9H,10-12H2,1-4H3
InChIKeyMYDVNBSQTQTQID-UHFFFAOYSA-N
XLogP3.56
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-prop-2-enylphenyl)carbamate
CID 102356550
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate
CID 10991820
tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate
CID 67189391
tert-butyl N-(4-methoxyphenyl)sulfonyl-N-(3-methylphenyl)carbamate
CID 70074555
tert-butyl N-methyl-N-[1-[(4-methylphenyl)sulfonylsulfanylmethyl]cyclopropyl]carbamate
CID 90306719
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420
tert-butyl N-(4-methylphenyl)-N-(2-methylphenyl)sulfonylcarbamate
CID 11089738
tert-butyl (4-methylphenyl)sulfonylformate
CID 175694801
tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67588363

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate?
The IUPAC name of tert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate (CID 11188083) is tert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate is Cc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C2=CCC3(CC3)C2=O)cc1.
What is the InChIKey of tert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate?
The InChIKey is MYDVNBSQTQTQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-13-5-7-14(8-6-13)26(23,24)20(17(22)25-18(2,3)4)15-9-10-19(11-12-19)16(15)21/h5-9H,10-12H2,1-4H3.
What are the key properties of tert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate?
tert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate has a molecular weight of 377.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate is sourced from PubChem (CID 11188083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).