3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide

C12H17N3O4S2 — CID 115993750

IUPAC3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2cccc(N)c2[N+](=O)[O-])CCCS1
InChIInChI=1S/C12H17N3O4S2/c1-12(6-3-7-20-12)8-14-21(18,19)10-5-2-4-9(13)11(10)15(16)17/h2,4-5,14H,3,6-8,13H2,1H3
InChIKeyLOMILEXSRLMQMA-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.74
Rot. Bonds5

About 3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide

3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 115993750) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide
PubChem CID115993750
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2cccc(N)c2[N+](=O)[O-])CCCS1
InChIInChI=1S/C12H17N3O4S2/c1-12(6-3-7-20-12)8-14-21(18,19)10-5-2-4-9(13)11(10)15(16)17/h2,4-5,14H,3,6-8,13H2,1H3
InChIKeyLOMILEXSRLMQMA-UHFFFAOYSA-N
XLogP1.74
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80726242
5-amino-N-[(2-methylthiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80746377
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
2-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]thiophene-3-sulfonamide
CID 106073737
3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 115993381
3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993741
2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-sulfonamide
CID 80527113
3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide
CID 115993737
3-[(2-methylthiolan-2-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597633
2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 115993428
3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 115993592
3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
CID 115993447

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide (CID 115993750) is 3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide is CC1(CNS(=O)(=O)c2cccc(N)c2[N+](=O)[O-])CCCS1.
What is the InChIKey of 3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is LOMILEXSRLMQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-12(6-3-7-20-12)8-14-21(18,19)10-5-2-4-9(13)11(10)15(16)17/h2,4-5,14H,3,6-8,13H2,1H3.
What are the key properties of 3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide?
3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 331.42 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).