3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide

C11H12N4O4S2 — CID 115993561

IUPAC3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2cccc(N)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C11H12N4O4S2/c1-6-7(2)20-11(13-6)14-21(18,19)9-5-3-4-8(12)10(9)15(16)17/h3-5H,12H2,1-2H3,(H,13,14)
InChIKeyMPNNILAZQBRGCV-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.05
Rot. Bonds4

About 3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide

3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide (PubChem CID 115993561) has the molecular formula C11H12N4O4S2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide
PubChem CID115993561
Molecular FormulaC11H12N4O4S2
Molecular Weight328.38 g/mol
Exact Mass328.03
IUPAC Name3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2cccc(N)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C11H12N4O4S2/c1-6-7(2)20-11(13-6)14-21(18,19)9-5-3-4-8(12)10(9)15(16)17/h3-5H,12H2,1-2H3,(H,13,14)
InChIKeyMPNNILAZQBRGCV-UHFFFAOYSA-N
XLogP2.05
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.05
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

N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115589504
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide
CID 107642937
3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyridine-2-sulfonamide
CID 103305618
3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 75420865
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993516
3-amino-N-(2-bromophenyl)-2-nitrobenzenesulfonamide
CID 115993305
3-amino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-methylbenzenesulfonamide
CID 61472090
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,3-dimethylbenzenesulfonamide
CID 61464070
3-amino-N-(3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 115993300
5-amino-2-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 61463931
3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
CID 112675281

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide (CID 115993561) is 3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide is Cc1nc(NS(=O)(=O)c2cccc(N)c2[N+](=O)[O-])sc1C.
What is the InChIKey of 3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide?
The InChIKey is MPNNILAZQBRGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S2/c1-6-7(2)20-11(13-6)14-21(18,19)9-5-3-4-8(12)10(9)15(16)17/h3-5H,12H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide?
3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide has a molecular weight of 328.38 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).