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

C12H13N3O4S2 — CID 115993741

IUPAC3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1ccsc1CNS(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S2/c1-8-5-6-20-10(8)7-14-21(18,19)11-4-2-3-9(13)12(11)15(16)17/h2-6,14H,7,13H2,1H3
InChIKeyIVGPGCFMHJAKIF-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.03
Rot. Bonds5

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

3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 115993741) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
PubChem CID115993741
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1ccsc1CNS(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S2/c1-8-5-6-20-10(8)7-14-21(18,19)11-4-2-3-9(13)12(11)15(16)17/h2-6,14H,7,13H2,1H3
InChIKeyIVGPGCFMHJAKIF-UHFFFAOYSA-N
XLogP2.03
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.03
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

3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993516
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 115993312
5-amino-N-[(3-methylthiophen-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80747034
3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 115993512
3-amino-N-(2-ethoxyethyl)-2-nitrobenzenesulfonamide
CID 112675241
3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 112675302
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115993613
3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide
CID 115993693
3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993750
2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 115993428
3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
CID 112675281

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide (CID 115993741) is 3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide is Cc1ccsc1CNS(=O)(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is IVGPGCFMHJAKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-8-5-6-20-10(8)7-14-21(18,19)11-4-2-3-9(13)12(11)15(16)17/h2-6,14H,7,13H2,1H3.
What are the key properties of 3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide?
3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 327.39 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).