3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide

C13H17N3O2S2 — CID 106505432

IUPAC3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)NCc2cncs2)c1C
InChIInChI=1S/C13H17N3O2S2/c1-8-4-12(14)10(3)13(9(8)2)20(17,18)16-6-11-5-15-7-19-11/h4-5,7,16H,6,14H2,1-3H3
InChIKeyQTGRCLRLIWWKAJ-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.13
Rot. Bonds4

About 3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide

3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide (PubChem CID 106505432) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
PubChem CID106505432
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)NCc2cncs2)c1C
InChIInChI=1S/C13H17N3O2S2/c1-8-4-12(14)10(3)13(9(8)2)20(17,18)16-6-11-5-15-7-19-11/h4-5,7,16H,6,14H2,1-3H3
InChIKeyQTGRCLRLIWWKAJ-UHFFFAOYSA-N
XLogP2.13
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-chloro-2-methyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
CID 114380309
3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106391977
3-amino-2,5,6-trimethyl-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 106504713
3-amino-2,5,6-trimethyl-N-pentylbenzenesulfonamide
CID 106503609
4-bromo-2,6-dichloro-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
CID 113431404
2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea
CID 106505300
3-amino-N-(3-methoxypropyl)-2,5,6-trimethylbenzenesulfonamide
CID 106503739
3-amino-2,6-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 61280403
3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide
CID 106505256
3-amino-2,5,6-trimethyl-N-pyrazin-2-ylbenzenesulfonamide
CID 106503931
3-amino-2,5,6-trimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 106504797
N-(1,3-thiazol-5-ylmethyl)-1H-imidazole-5-sulfonamide
CID 104600787

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide (CID 106505432) is 3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide is Cc1cc(N)c(C)c(S(=O)(=O)NCc2cncs2)c1C.
What is the InChIKey of 3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is QTGRCLRLIWWKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-8-4-12(14)10(3)13(9(8)2)20(17,18)16-6-11-5-15-7-19-11/h4-5,7,16H,6,14H2,1-3H3.
What are the key properties of 3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide?
3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 311.43 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106505432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).