4-methoxy-2-N-(2-methylpropylsulfamoyl)-1,3-benzothiazole-2,6-diamine

C12H18N4O3S2 — CID 114814113

IUPAC4-methoxy-2-N-(2-methylpropylsulfamoyl)-1,3-benzothiazole-2,6-diamine
SMILESCOc1cc(N)cc2sc(NS(=O)(=O)NCC(C)C)nc12
InChIInChI=1S/C12H18N4O3S2/c1-7(2)6-14-21(17,18)16-12-15-11-9(19-3)4-8(13)5-10(11)20-12/h4-5,7,14H,6,13H2,1-3H3,(H,15,16)
InChIKeyPHNHNJRLAHGTEV-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.79
Rot. Bonds6

About 4-methoxy-2-N-(2-methylpropylsulfamoyl)-1,3-benzothiazole-2,6-diamine

4-methoxy-2-N-(2-methylpropylsulfamoyl)-1,3-benzothiazole-2,6-diamine (PubChem CID 114814113) has the molecular formula C12H18N4O3S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 4-methoxy-2-N-(2-methylpropylsulfamoyl)-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name4-methoxy-2-N-(2-methylpropylsulfamoyl)-1,3-benzothiazole-2,6-diamine
PubChem CID114814113
Molecular FormulaC12H18N4O3S2
Molecular Weight330.44 g/mol
Exact Mass330.08
IUPAC Name4-methoxy-2-N-(2-methylpropylsulfamoyl)-1,3-benzothiazole-2,6-diamine
SMILESCOc1cc(N)cc2sc(NS(=O)(=O)NCC(C)C)nc12
InChIInChI=1S/C12H18N4O3S2/c1-7(2)6-14-21(17,18)16-12-15-11-9(19-3)4-8(13)5-10(11)20-12/h4-5,7,14H,6,13H2,1-3H3,(H,15,16)
InChIKeyPHNHNJRLAHGTEV-UHFFFAOYSA-N
XLogP1.79
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-(ethylsulfamoyl)-4-methoxy-1,3-benzothiazole-2,6-diamine
CID 114804545
N-(6-amino-4-methoxy-1,3-benzothiazol-2-yl)propane-2-sulfonamide
CID 60860065
N-(6-amino-4-methoxy-1,3-benzothiazol-2-yl)-2-propan-2-yloxyacetamide
CID 115949180
1-(6-amino-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea
CID 43551282
methyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 1160312
N-(6-amino-4-methoxy-1,3-benzothiazol-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949179
N-(6-amino-4-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 43548233
N-(6-amino-4-methoxy-1,3-benzothiazol-2-yl)pyridazine-4-carboxamide
CID 104669149
4,6-dimethoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 82105841
4-(aminomethyl)-2-methoxy-N-(2-methylpropylsulfamoyl)aniline
CID 114813992
(4,6-dimethoxy-1,3-benzothiazol-2-yl)hydrazine
CID 5228893
2-N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine
CID 50878811

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-N-(2-methylpropylsulfamoyl)-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 4-methoxy-2-N-(2-methylpropylsulfamoyl)-1,3-benzothiazole-2,6-diamine (CID 114814113) is 4-methoxy-2-N-(2-methylpropylsulfamoyl)-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 4-methoxy-2-N-(2-methylpropylsulfamoyl)-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 4-methoxy-2-N-(2-methylpropylsulfamoyl)-1,3-benzothiazole-2,6-diamine is COc1cc(N)cc2sc(NS(=O)(=O)NCC(C)C)nc12.
What is the InChIKey of 4-methoxy-2-N-(2-methylpropylsulfamoyl)-1,3-benzothiazole-2,6-diamine?
The InChIKey is PHNHNJRLAHGTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S2/c1-7(2)6-14-21(17,18)16-12-15-11-9(19-3)4-8(13)5-10(11)20-12/h4-5,7,14H,6,13H2,1-3H3,(H,15,16).
What are the key properties of 4-methoxy-2-N-(2-methylpropylsulfamoyl)-1,3-benzothiazole-2,6-diamine?
4-methoxy-2-N-(2-methylpropylsulfamoyl)-1,3-benzothiazole-2,6-diamine has a molecular weight of 330.44 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-N-(2-methylpropylsulfamoyl)-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 114814113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).