N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide

C19H23N3O5S — CID 133344495

IUPACN-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCC(C)(O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O5S/c1-3-21(15-7-5-4-6-8-15)28(26,27)16-9-10-17(18(13-16)22(24)25)20-12-11-19(2,23)14-20/h4-10,13,23H,3,11-12,14H2,1-2H3
InChIKeyRSSZXLDRAKWMMD-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.77
Rot. Bonds6

About N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide

N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 133344495) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
PubChem CID133344495
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC NameN-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCC(C)(O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O5S/c1-3-21(15-7-5-4-6-8-15)28(26,27)16-9-10-17(18(13-16)22(24)25)20-12-11-19(2,23)14-20/h4-10,13,23H,3,11-12,14H2,1-2H3
InChIKeyRSSZXLDRAKWMMD-UHFFFAOYSA-N
XLogP2.77
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N,N-diethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzenesulfonamide
CID 133344504
1-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]piperidine-4-carboxamide
CID 55346674
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 124737598
N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 97248157
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 86802539
ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 26471860
3-methyl-1-(8-nitroquinolin-5-yl)pyrrolidin-3-ol
CID 103357735
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide (CID 133344495) is N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCC(C)(O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is RSSZXLDRAKWMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-3-21(15-7-5-4-6-8-15)28(26,27)16-9-10-17(18(13-16)22(24)25)20-12-11-19(2,23)14-20/h4-10,13,23H,3,11-12,14H2,1-2H3.
What are the key properties of N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide?
N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 133344495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).