5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine

C8H12N2O4S2 — CID 133451144

IUPAC5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
SMILESCC(C)Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H12N2O4S2/c1-5(2)9-8-6(10(11)12)4-7(15-8)16(3,13)14/h4-5,9H,1-3H3
InChIKeyWQKQRTVEOLBOEW-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.88
Rot. Bonds4

About 5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine

5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine (PubChem CID 133451144) has the molecular formula C8H12N2O4S2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine.

Molecular Properties

Compound Name5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
PubChem CID133451144
Molecular FormulaC8H12N2O4S2
Molecular Weight264.33 g/mol
Exact Mass264.02
IUPAC Name5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
SMILESCC(C)Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H12N2O4S2/c1-5(2)9-8-6(10(11)12)4-7(15-8)16(3,13)14/h4-5,9H,1-3H3
InChIKeyWQKQRTVEOLBOEW-UHFFFAOYSA-N
XLogP1.88
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.88
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'}

Analyze 5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133480385
5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine
CID 133424163
N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440448
N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423964
N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133441606
N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133451202
3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one
CID 133441188
5-hydrazinyl-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80741993
1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine
CID 75502353
N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440508
2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine
CID 133439540
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine?
The IUPAC name of 5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine (CID 133451144) is 5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine.
What is the SMILES notation for 5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine?
The canonical SMILES for 5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine is CC(C)Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine?
The InChIKey is WQKQRTVEOLBOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S2/c1-5(2)9-8-6(10(11)12)4-7(15-8)16(3,13)14/h4-5,9H,1-3H3.
What are the key properties of 5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine?
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine has a molecular weight of 264.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine is sourced from PubChem (CID 133451144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).