methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate

C16H18N2O7S — CID 101084405

IUPACmethyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate
SMILESC=CCN([C@@H]1C=C[C@H](OC(=O)OC)C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O7S/c1-3-10-17(13-4-7-14(11-13)25-16(19)24-2)26(22,23)15-8-5-12(6-9-15)18(20)21/h3-9,13-14H,1,10-11H2,2H3/t13-,14+/m1/s1
InChIKeyJAUMCFPJKYHSJL-KGLIPLIRSA-N
MW382.39 g/mol
LogP2.25
Rot. Bonds7

About methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate

methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate (PubChem CID 101084405) has the molecular formula C16H18N2O7S and a molecular weight of 382.39 g/mol. Its IUPAC name is methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate.

Molecular Properties

Compound Namemethyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate
PubChem CID101084405
Molecular FormulaC16H18N2O7S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Namemethyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate
SMILESC=CCN([C@@H]1C=C[C@H](OC(=O)OC)C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O7S/c1-3-10-17(13-4-7-14(11-13)25-16(19)24-2)26(22,23)15-8-5-12(6-9-15)18(20)21/h3-9,13-14H,1,10-11H2,2H3/t13-,14+/m1/s1
InChIKeyJAUMCFPJKYHSJL-KGLIPLIRSA-N
XLogP2.25
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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
N-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide
CID 101084408
4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl]amino]cyclopent-2-en-1-yl]amino]cyclopent-2-en-1-yl]-N-prop-2-enylbenzenesulfonamide
CID 11803989
methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529138
N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 102510477
methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529375
methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate
CID 100945411
tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate
CID 11005303
tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate
CID 118867024
4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl]amino]cyclopent-2-en-1-yl]benzenesulfonamide
CID 10604586
N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 166438438
CID 177068121
CID 177068121

Frequently Asked Questions

What is the IUPAC name of methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate?
The IUPAC name of methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate (CID 101084405) is methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate.
What is the SMILES notation for methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate?
The canonical SMILES for methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate is C=CCN([C@@H]1C=C[C@H](OC(=O)OC)C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate?
The InChIKey is JAUMCFPJKYHSJL-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18N2O7S/c1-3-10-17(13-4-7-14(11-13)25-16(19)24-2)26(22,23)15-8-5-12(6-9-15)18(20)21/h3-9,13-14H,1,10-11H2,2H3/t13-,14+/m1/s1.
What are the key properties of methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate?
methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate has a molecular weight of 382.39 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate is sourced from PubChem (CID 101084405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).