N-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide

C21H22N4O8S — CID 141382031

IUPACN-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide
SMILESO=[N+]([O-])CCC1=CC(CO)=NCC1N(OCc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O8S/c26-14-18-12-17(10-11-23(27)28)20(13-22-18)25(33-15-16-6-2-1-3-7-16)34(31,32)21-9-5-4-8-19(21)24(29)30/h1-9,12,20,26H,10-11,13-15H2
InChIKeyFORIMMWMIXNZPX-UHFFFAOYSA-N
MW490.49 g/mol
LogP2.13
Rot. Bonds11

About N-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide

N-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide (PubChem CID 141382031) has the molecular formula C21H22N4O8S and a molecular weight of 490.49 g/mol. Its IUPAC name is N-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide
PubChem CID141382031
Molecular FormulaC21H22N4O8S
Molecular Weight490.49 g/mol
Exact Mass490.12
IUPAC NameN-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide
SMILESO=[N+]([O-])CCC1=CC(CO)=NCC1N(OCc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O8S/c26-14-18-12-17(10-11-23(27)28)20(13-22-18)25(33-15-16-6-2-1-3-7-16)34(31,32)21-9-5-4-8-19(21)24(29)30/h1-9,12,20,26H,10-11,13-15H2
InChIKeyFORIMMWMIXNZPX-UHFFFAOYSA-N
XLogP2.13
TPSA165.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide
CID 141382047
tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate
CID 86700670
6-methoxy-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-4-carboxamide
CID 174837157
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
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
N-benzyl-2-nitro-N-pyridin-2-ylbenzenesulfonamide
CID 3534369
N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide
CID 23110493
N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173687
N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfonylamino]acetamide
CID 10573603
benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate
CID 165125265

Frequently Asked Questions

What is the IUPAC name of N-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide?
The IUPAC name of N-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide (CID 141382031) is N-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide.
What is the SMILES notation for N-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide?
The canonical SMILES for N-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide is O=[N+]([O-])CCC1=CC(CO)=NCC1N(OCc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide?
The InChIKey is FORIMMWMIXNZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O8S/c26-14-18-12-17(10-11-23(27)28)20(13-22-18)25(33-15-16-6-2-1-3-7-16)34(31,32)21-9-5-4-8-19(21)24(29)30/h1-9,12,20,26H,10-11,13-15H2.
What are the key properties of N-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide?
N-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide has a molecular weight of 490.49 g/mol, XLogP of 2.13, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide is sourced from PubChem (CID 141382031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).