2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide

C23H26N4O6S — CID 155072772

IUPAC2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide
SMILESC=CCN1CC2CC(N(OCc3ccccc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])CNC2C1=O
InChIInChI=1S/C23H26N4O6S/c1-2-12-25-15-18-13-19(14-24-22(18)23(25)28)27(33-16-17-8-4-3-5-9-17)34(31,32)21-11-7-6-10-20(21)26(29)30/h2-11,18-19,22,24H,1,12-16H2
InChIKeySWVOUIWFIAWHDR-UHFFFAOYSA-N
MW486.55 g/mol
LogP2.09
Rot. Bonds9

About 2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide

2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide (PubChem CID 155072772) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide
PubChem CID155072772
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC Name2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide
SMILESC=CCN1CC2CC(N(OCc3ccccc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])CNC2C1=O
InChIInChI=1S/C23H26N4O6S/c1-2-12-25-15-18-13-19(14-24-22(18)23(25)28)27(33-16-17-8-4-3-5-9-17)34(31,32)21-11-7-6-10-20(21)26(29)30/h2-11,18-19,22,24H,1,12-16H2
InChIKeySWVOUIWFIAWHDR-UHFFFAOYSA-N
XLogP2.09
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.09
H-Bond Donors ≤ 51
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

tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate
CID 86700670
benzyl (3S,4R)-3-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 56949724
benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246604
N-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide
CID 141382031
benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 10669747
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
(2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione
CID 134363386
(3S,4S,5R)-N-benzyl-4-[(4-methoxyphenyl)methoxy]-1-(2-nitrophenyl)sulfonyl-5-prop-2-enylpyrrolidin-3-amine
CID 156766567
N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide
CID 101036600
benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 102341804
[4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 118024625
N-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride
CID 162464744

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide?
The IUPAC name of 2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide (CID 155072772) is 2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide.
What is the SMILES notation for 2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide?
The canonical SMILES for 2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide is C=CCN1CC2CC(N(OCc3ccccc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])CNC2C1=O.
What is the InChIKey of 2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide?
The InChIKey is SWVOUIWFIAWHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-2-12-25-15-18-13-19(14-24-22(18)23(25)28)27(33-16-17-8-4-3-5-9-17)34(31,32)21-11-7-6-10-20(21)26(29)30/h2-11,18-19,22,24H,1,12-16H2.
What are the key properties of 2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide?
2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide has a molecular weight of 486.55 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide is sourced from PubChem (CID 155072772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).