1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one

C12H17N3O5S2 — CID 133423929

IUPAC1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCCCN2CCCC2=O)s1
InChIInChI=1S/C12H17N3O5S2/c1-22(19,20)11-8-9(15(17)18)12(21-11)13-5-3-7-14-6-2-4-10(14)16/h8,13H,2-7H2,1H3
InChIKeyJIJRGDMHIDCRRQ-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.48
Rot. Bonds7

About 1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one

1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one (PubChem CID 133423929) has the molecular formula C12H17N3O5S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one
PubChem CID133423929
Molecular FormulaC12H17N3O5S2
Molecular Weight347.42 g/mol
Exact Mass347.06
IUPAC Name1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCCCN2CCCC2=O)s1
InChIInChI=1S/C12H17N3O5S2/c1-22(19,20)11-8-9(15(17)18)12(21-11)13-5-3-7-14-6-2-4-10(14)16/h8,13H,2-7H2,1H3
InChIKeyJIJRGDMHIDCRRQ-UHFFFAOYSA-N
XLogP1.48
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
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

1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one
CID 58598917
3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
CID 4841098
1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one
CID 8934038
1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one
CID 11304514
3-nitro-5-piperidin-1-ylsulfonyl-N-propylthiophen-2-amine
CID 80746136
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one
CID 133466869
N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 122151681
4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide
CID 94008380
5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine
CID 75476733
5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine
CID 133424190
2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 51080623

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one (CID 133423929) is 1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one is CS(=O)(=O)c1cc([N+](=O)[O-])c(NCCCN2CCCC2=O)s1.
What is the InChIKey of 1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one?
The InChIKey is JIJRGDMHIDCRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S2/c1-22(19,20)11-8-9(15(17)18)12(21-11)13-5-3-7-14-6-2-4-10(14)16/h8,13H,2-7H2,1H3.
What are the key properties of 1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one?
1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one has a molecular weight of 347.42 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 133423929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).