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

C11H12N4O4S2 — CID 82847743

IUPAC3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)cs1
InChIInChI=1S/C11H12N4O4S2/c1-7-14-8(6-20-7)5-13-21(18,19)9-2-3-11(15(16)17)10(12)4-9/h2-4,6,13H,5,12H2,1H3
InChIKeyQIKFHUBJRTXDJW-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.42
Rot. Bonds5

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

3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 82847743) 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]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide
PubChem CID82847743
Molecular FormulaC11H12N4O4S2
Molecular Weight328.38 g/mol
Exact Mass328.03
IUPAC Name3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)cs1
InChIInChI=1S/C11H12N4O4S2/c1-7-14-8(6-20-7)5-13-21(18,19)9-2-3-11(15(16)17)10(12)4-9/h2-4,6,13H,5,12H2,1H3
InChIKeyQIKFHUBJRTXDJW-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

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 110717463
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993516
4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 7152309
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
CID 61066738
4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 65481025
4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 82898098
ethyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate
CID 47044569
3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 82845301
5-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 106049683
4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 108784357
2-amino-4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-sulfonamide
CID 63945805

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide (CID 82847743) is 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide is Cc1nc(CNS(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)cs1.
What is the InChIKey of 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is QIKFHUBJRTXDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S2/c1-7-14-8(6-20-7)5-13-21(18,19)9-2-3-11(15(16)17)10(12)4-9/h2-4,6,13H,5,12H2,1H3.
What are the key properties of 3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide?
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-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]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82847743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).