3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide

C12H15N3O3S2 — CID 61280992

IUPAC3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cnc(C)s2)cc1N
InChIInChI=1S/C12H15N3O3S2/c1-8-14-6-9(19-8)7-15-20(16,17)10-3-4-12(18-2)11(13)5-10/h3-6,15H,7,13H2,1-2H3
InChIKeyXKHCPSAOVPUDMJ-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.52
Rot. Bonds5

About 3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide

3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (PubChem CID 61280992) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
PubChem CID61280992
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cnc(C)s2)cc1N
InChIInChI=1S/C12H15N3O3S2/c1-8-14-6-9(19-8)7-15-20(16,17)10-3-4-12(18-2)11(13)5-10/h3-6,15H,7,13H2,1-2H3
InChIKeyXKHCPSAOVPUDMJ-UHFFFAOYSA-N
XLogP1.52
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 86839315
3-amino-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 61125479
4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 86839268
2-fluoro-4,5-dimethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 86839309
3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61111745
4-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-3-methoxybenzenesulfonamide
CID 81441299
6-amino-5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridine-3-sulfonamide
CID 64601679
N-[(5-amino-2-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103413904
3-amino-2,6-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 61280403
3-amino-4-methoxy-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 104758508
3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide
CID 65245602
3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide
CID 61400840

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (CID 61280992) is 3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2cnc(C)s2)cc1N.
What is the InChIKey of 3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The InChIKey is XKHCPSAOVPUDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-8-14-6-9(19-8)7-15-20(16,17)10-3-4-12(18-2)11(13)5-10/h3-6,15H,7,13H2,1-2H3.
What are the key properties of 3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide has a molecular weight of 313.40 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61280992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).