5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide

C15H15N3O5S2 — CID 4848130

IUPAC5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H15N3O5S2/c19-15(13-7-8-14(24-13)18(20)21)16-11-3-5-12(6-4-11)25(22,23)17-9-1-2-10-17/h3-8H,1-2,9-10H2,(H,16,19)
InChIKeyZJUQAWUKYWBQNI-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.69
Rot. Bonds5

About 5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide

5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide (PubChem CID 4848130) has the molecular formula C15H15N3O5S2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
PubChem CID4848130
Molecular FormulaC15H15N3O5S2
Molecular Weight381.44 g/mol
Exact Mass381.05
IUPAC Name5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H15N3O5S2/c19-15(13-7-8-14(24-13)18(20)21)16-11-3-5-12(6-4-11)25(22,23)17-9-1-2-10-17/h3-8H,1-2,9-10H2,(H,16,19)
InChIKeyZJUQAWUKYWBQNI-UHFFFAOYSA-N
XLogP2.69
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide (CID 4848130) is 5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide?
The InChIKey is ZJUQAWUKYWBQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S2/c19-15(13-7-8-14(24-13)18(20)21)16-11-3-5-12(6-4-11)25(22,23)17-9-1-2-10-17/h3-8H,1-2,9-10H2,(H,16,19).
What are the key properties of 5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide?
5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 4848130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).