3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one

C11H15N3O5S2 — CID 133441188

IUPAC3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NC2CCCCNC2=O)s1
InChIInChI=1S/C11H15N3O5S2/c1-21(18,19)9-6-8(14(16)17)11(20-9)13-7-4-2-3-5-12-10(7)15/h6-7,13H,2-5H2,1H3,(H,12,15)
InChIKeyCEFSLKMQHYFMRE-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.14
Rot. Bonds4

About 3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one

3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one (PubChem CID 133441188) has the molecular formula C11H15N3O5S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one
PubChem CID133441188
Molecular FormulaC11H15N3O5S2
Molecular Weight333.39 g/mol
Exact Mass333.05
IUPAC Name3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NC2CCCCNC2=O)s1
InChIInChI=1S/C11H15N3O5S2/c1-21(18,19)9-6-8(14(16)17)11(20-9)13-7-4-2-3-5-12-10(7)15/h6-7,13H,2-5H2,1H3,(H,12,15)
InChIKeyCEFSLKMQHYFMRE-UHFFFAOYSA-N
XLogP1.14
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
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-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423964
5-chloro-4-nitro-N-(2-oxopiperidin-3-yl)thiophene-2-sulfonamide
CID 80742177
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 122151681
(3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one
CID 7179904
N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133480385
2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine
CID 133439540
3-[(3-nitro-4-pyridinyl)amino]piperidin-2-one
CID 62094517
3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde
CID 83105604
5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine
CID 133486795
N-methyl-3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzamide
CID 78983634
3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one
CID 83006136

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one?
The IUPAC name of 3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one (CID 133441188) is 3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one.
What is the SMILES notation for 3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one?
The canonical SMILES for 3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one is CS(=O)(=O)c1cc([N+](=O)[O-])c(NC2CCCCNC2=O)s1.
What is the InChIKey of 3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one?
The InChIKey is CEFSLKMQHYFMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S2/c1-21(18,19)9-6-8(14(16)17)11(20-9)13-7-4-2-3-5-12-10(7)15/h6-7,13H,2-5H2,1H3,(H,12,15).
What are the key properties of 3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one?
3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one has a molecular weight of 333.39 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one is sourced from PubChem (CID 133441188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).