N-(3-nitrophenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide

C16H17N3O5S2 — CID 2429550

IUPACN-(3-nitrophenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O5S2/c20-15(17-12-4-3-5-13(10-12)19(21)22)11-14-6-7-16(25-14)26(23,24)18-8-1-2-9-18/h3-7,10H,1-2,8-9,11H2,(H,17,20)
InChIKeyNEMXTKKVPVIGJZ-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.62
Rot. Bonds6

About N-(3-nitrophenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide

N-(3-nitrophenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide (PubChem CID 2429550) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
PubChem CID2429550
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC NameN-(3-nitrophenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O5S2/c20-15(17-12-4-3-5-13(10-12)19(21)22)11-14-6-7-16(25-14)26(23,24)18-8-1-2-9-18/h3-7,10H,1-2,8-9,11H2,(H,17,20)
InChIKeyNEMXTKKVPVIGJZ-UHFFFAOYSA-N
XLogP2.62
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.62
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 N-(3-nitrophenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
The IUPAC name of N-(3-nitrophenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide (CID 2429550) is N-(3-nitrophenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide is O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
The InChIKey is NEMXTKKVPVIGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c20-15(17-12-4-3-5-13(10-12)19(21)22)11-14-6-7-16(25-14)26(23,24)18-8-1-2-9-18/h3-7,10H,1-2,8-9,11H2,(H,17,20).
What are the key properties of N-(3-nitrophenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
N-(3-nitrophenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide has a molecular weight of 395.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide is sourced from PubChem (CID 2429550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).