5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide

C10H15N3O4S3 — CID 80746377

IUPAC5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCC1(CNS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CCCS1
InChIInChI=1S/C10H15N3O4S3/c1-10(3-2-4-18-10)6-12-20(16,17)8-5-7(13(14)15)9(11)19-8/h5,12H,2-4,6,11H2,1H3
InChIKeyBOJRJIFHEMXROI-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.80
Rot. Bonds5

About 5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide

5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide (PubChem CID 80746377) has the molecular formula C10H15N3O4S3 and a molecular weight of 337.45 g/mol. Its IUPAC name is 5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
PubChem CID80746377
Molecular FormulaC10H15N3O4S3
Molecular Weight337.45 g/mol
Exact Mass337.02
IUPAC Name5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCC1(CNS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CCCS1
InChIInChI=1S/C10H15N3O4S3/c1-10(3-2-4-18-10)6-12-20(16,17)8-5-7(13(14)15)9(11)19-8/h5,12H,2-4,6,11H2,1H3
InChIKeyBOJRJIFHEMXROI-UHFFFAOYSA-N
XLogP1.80
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide (CID 80746377) is 5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide is CC1(CNS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CCCS1.
What is the InChIKey of 5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The InChIKey is BOJRJIFHEMXROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S3/c1-10(3-2-4-18-10)6-12-20(16,17)8-5-7(13(14)15)9(11)19-8/h5,12H,2-4,6,11H2,1H3.
What are the key properties of 5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide?
5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide has a molecular weight of 337.45 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80746377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).