N-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

C17H20N4O5S2 — CID 55514350

IUPACN-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C17H20N4O5S2/c22-17(19-9-8-18-13-3-5-14(6-4-13)21(23)24)16-15(7-12-27-16)28(25,26)20-10-1-2-11-20/h3-7,12,18H,1-2,8-11H2,(H,19,22)
InChIKeyZZGCKZROEHMMFN-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.28
Rot. Bonds8

About N-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

N-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (PubChem CID 55514350) has the molecular formula C17H20N4O5S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
PubChem CID55514350
Molecular FormulaC17H20N4O5S2
Molecular Weight424.50 g/mol
Exact Mass424.09
IUPAC NameN-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C17H20N4O5S2/c22-17(19-9-8-18-13-3-5-14(6-4-13)21(23)24)16-15(7-12-27-16)28(25,26)20-10-1-2-11-20/h3-7,12,18H,1-2,8-11H2,(H,19,22)
InChIKeyZZGCKZROEHMMFN-UHFFFAOYSA-N
XLogP2.28
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 41262654
N-[2-(2-methylpropanoylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32626260
N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55805610
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 24633424
N-[3-(dimethylamino)propyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 134037246
3-piperidin-1-ylsulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 24566502
3-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 55464525
N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 78871188
N-(3-butoxypropyl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 51338664
N-[2-(methylamino)propyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 120829612
5-[[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 119246200
1-(4-fluorophenyl)sulfonyl-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide
CID 41262550

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The IUPAC name of N-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (CID 55514350) is N-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1sccc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The InChIKey is ZZGCKZROEHMMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S2/c22-17(19-9-8-18-13-3-5-14(6-4-13)21(23)24)16-15(7-12-27-16)28(25,26)20-10-1-2-11-20/h3-7,12,18H,1-2,8-11H2,(H,19,22).
What are the key properties of N-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
N-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 55514350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).