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

C13H17N3O3S2 — CID 61113951

IUPAC2-amino-4-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2cnc(C)s2)c(N)c1
InChIInChI=1S/C13H17N3O3S2/c1-9-15-7-11(20-9)8-16(2)21(17,18)13-5-4-10(19-3)6-12(13)14/h4-7H,8,14H2,1-3H3
InChIKeyPTJVQSQPQYLUIB-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.86
Rot. Bonds5

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

2-amino-4-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (PubChem CID 61113951) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-amino-4-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
PubChem CID61113951
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name2-amino-4-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2cnc(C)s2)c(N)c1
InChIInChI=1S/C13H17N3O3S2/c1-9-15-7-11(20-9)8-16(2)21(17,18)13-5-4-10(19-3)6-12(13)14/h4-7H,8,14H2,1-3H3
InChIKeyPTJVQSQPQYLUIB-UHFFFAOYSA-N
XLogP1.86
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-4-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (CID 61113951) is 2-amino-4-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)Cc2cnc(C)s2)c(N)c1.
What is the InChIKey of 2-amino-4-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The InChIKey is PTJVQSQPQYLUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-9-15-7-11(20-9)8-16(2)21(17,18)13-5-4-10(19-3)6-12(13)14/h4-7H,8,14H2,1-3H3.
What are the key properties of 2-amino-4-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
2-amino-4-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide has a molecular weight of 327.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61113951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).