4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile

C19H20N4O5S — CID 34040323

IUPAC4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile
SMILESCCOc1ccc(Nc2ccc(C#N)cc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H20N4O5S/c1-2-28-18-8-6-15(12-19(18)29(26,27)22-9-3-4-10-22)21-16-7-5-14(13-20)11-17(16)23(24)25/h5-8,11-12,21H,2-4,9-10H2,1H3
InChIKeyIHKURYYYQIXDDF-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.39
Rot. Bonds7

About 4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile

4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile (PubChem CID 34040323) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile
PubChem CID34040323
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile
SMILESCCOc1ccc(Nc2ccc(C#N)cc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H20N4O5S/c1-2-28-18-8-6-15(12-19(18)29(26,27)22-9-3-4-10-22)21-16-7-5-14(13-20)11-17(16)23(24)25/h5-8,11-12,21H,2-4,9-10H2,1H3
InChIKeyIHKURYYYQIXDDF-UHFFFAOYSA-N
XLogP3.39
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 39739377
4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 25445526
3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 7410317
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 43024673
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile
CID 133479013
2-(2-cyanophenoxy)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55598302
4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile
CID 133289758
N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18095005
3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
CID 18777948
4-(3,5-dimethylanilino)-3-nitrobenzonitrile
CID 47115334
3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile
CID 52848180

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile?
The IUPAC name of 4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile (CID 34040323) is 4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile?
The canonical SMILES for 4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile is CCOc1ccc(Nc2ccc(C#N)cc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile?
The InChIKey is IHKURYYYQIXDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-2-28-18-8-6-15(12-19(18)29(26,27)22-9-3-4-10-22)21-16-7-5-14(13-20)11-17(16)23(24)25/h5-8,11-12,21H,2-4,9-10H2,1H3.
What are the key properties of 4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile?
4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile has a molecular weight of 416.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile is sourced from PubChem (CID 34040323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).