tert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate

C23H28N2O5S — CID 102342111

IUPACtert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate
SMILESC=CCC(c1ccccc1)N(C(=O)NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H28N2O5S/c1-6-10-20(18-11-8-7-9-12-18)25(22(27)30-23(3,4)5)21(26)24-31(28,29)19-15-13-17(2)14-16-19/h6-9,11-16,20H,1,10H2,2-5H3,(H,24,26)
InChIKeyFUTVUHVTLKDFQL-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.95
Rot. Bonds6

About tert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate

tert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate (PubChem CID 102342111) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is tert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate
PubChem CID102342111
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Nametert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate
SMILESC=CCC(c1ccccc1)N(C(=O)NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H28N2O5S/c1-6-10-20(18-11-8-7-9-12-18)25(22(27)30-23(3,4)5)21(26)24-31(28,29)19-15-13-17(2)14-16-19/h6-9,11-16,20H,1,10H2,2-5H3,(H,24,26)
InChIKeyFUTVUHVTLKDFQL-UHFFFAOYSA-N
XLogP4.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate
CID 101155768
3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea
CID 4628428
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
CID 139048254
tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-prop-2-enylphenyl)carbamate
CID 102356550
tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11554109
tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate
CID 87661307
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11812387
1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene
CID 25016640
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 101429847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate?
The IUPAC name of tert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate (CID 102342111) is tert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate.
What is the SMILES notation for tert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate?
The canonical SMILES for tert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate is C=CCC(c1ccccc1)N(C(=O)NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate?
The InChIKey is FUTVUHVTLKDFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-6-10-20(18-11-8-7-9-12-18)25(22(27)30-23(3,4)5)21(26)24-31(28,29)19-15-13-17(2)14-16-19/h6-9,11-16,20H,1,10H2,2-5H3,(H,24,26).
What are the key properties of tert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate?
tert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate has a molecular weight of 444.55 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate is sourced from PubChem (CID 102342111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).