3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide

C11H12N4O4S2 — CID 115993516

IUPAC3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cccc(N)c2[N+](=O)[O-])cs1
InChIInChI=1S/C11H12N4O4S2/c1-7-14-8(6-20-7)5-13-21(18,19)10-4-2-3-9(12)11(10)15(16)17/h2-4,6,13H,5,12H2,1H3
InChIKeyLBGZFDGFGWTHSG-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.42
Rot. Bonds5

About 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide

3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 115993516) has the molecular formula C11H12N4O4S2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide
PubChem CID115993516
Molecular FormulaC11H12N4O4S2
Molecular Weight328.38 g/mol
Exact Mass328.03
IUPAC Name3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cccc(N)c2[N+](=O)[O-])cs1
InChIInChI=1S/C11H12N4O4S2/c1-7-14-8(6-20-7)5-13-21(18,19)10-4-2-3-9(12)11(10)15(16)17/h2-4,6,13H,5,12H2,1H3
InChIKeyLBGZFDGFGWTHSG-UHFFFAOYSA-N
XLogP1.42
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993741
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847743
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 110717463
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 115993512
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 47044572
3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide
CID 115993693
5-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 61282417
5-amino-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 61282243
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106596914
3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
CID 106050016
2,4,5-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 3238536

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide (CID 115993516) is 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide is Cc1nc(CNS(=O)(=O)c2cccc(N)c2[N+](=O)[O-])cs1.
What is the InChIKey of 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is LBGZFDGFGWTHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S2/c1-7-14-8(6-20-7)5-13-21(18,19)10-4-2-3-9(12)11(10)15(16)17/h2-4,6,13H,5,12H2,1H3.
What are the key properties of 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 328.38 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).