tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate

C23H31N3O6S — CID 11005303

IUPACtert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H]1CC=C[C@H]1CN(CC=C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H31N3O6S/c1-6-15-24(33(30,31)20-13-11-19(12-14-20)26(28)29)17-18-9-8-10-21(18)25(16-7-2)22(27)32-23(3,4)5/h6-9,11-14,18,21H,1-2,10,15-17H2,3-5H3/t18-,21+/m0/s1
InChIKeyDDBGVDSEBJDSHE-GHTZIAJQSA-N
MW477.58 g/mol
LogP4.14
Rot. Bonds10

About tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate

tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate (PubChem CID 11005303) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate
PubChem CID11005303
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Nametert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H]1CC=C[C@H]1CN(CC=C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H31N3O6S/c1-6-15-24(33(30,31)20-13-11-19(12-14-20)26(28)29)17-18-9-8-10-21(18)25(16-7-2)22(27)32-23(3,4)5/h6-9,11-14,18,21H,1-2,10,15-17H2,3-5H3/t18-,21+/m0/s1
InChIKeyDDBGVDSEBJDSHE-GHTZIAJQSA-N
XLogP4.14
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate
CID 118867024
methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate
CID 168934340
methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate
CID 101084405
N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 166438438
tert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate
CID 162402636
N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 102510477
N-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 11027739
ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
CID 11111061
tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 130408898
tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122668381
N-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide
CID 101084408
4-[bis(prop-2-enyl)sulfamoyl]benzoic acid
CID 2049576

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate (CID 11005303) is tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)[C@@H]1CC=C[C@H]1CN(CC=C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate?
The InChIKey is DDBGVDSEBJDSHE-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-6-15-24(33(30,31)20-13-11-19(12-14-20)26(28)29)17-18-9-8-10-21(18)25(16-7-2)22(27)32-23(3,4)5/h6-9,11-14,18,21H,1-2,10,15-17H2,3-5H3/t18-,21+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate?
tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate has a molecular weight of 477.58 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 11005303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).