N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide

C12H13N3O4S2 — CID 103413868

IUPACN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)Nc2cc3c(cc2N)OCCO3)s1
InChIInChI=1S/C12H13N3O4S2/c1-7-14-6-12(20-7)21(16,17)15-9-5-11-10(4-8(9)13)18-2-3-19-11/h4-6,15H,2-3,13H2,1H3
InChIKeyLELABIICWMHSCR-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.61
Rot. Bonds3

About N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 103413868) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide
PubChem CID103413868
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)Nc2cc3c(cc2N)OCCO3)s1
InChIInChI=1S/C12H13N3O4S2/c1-7-14-6-12(20-7)21(16,17)15-9-5-11-10(4-8(9)13)18-2-3-19-11/h4-6,15H,2-3,13H2,1H3
InChIKeyLELABIICWMHSCR-UHFFFAOYSA-N
XLogP1.61
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-1,3-thiazol-2-yl]acetamide
CID 39861090
N-(3,4-dimethoxyphenyl)-1,3-thiazole-5-sulfonamide
CID 140565091
N-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-sulfonamide
CID 140565094
4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 1487568
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1,3-thiazole-5-sulfonamide
CID 43415320
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-5-sulfonamide
CID 43427430
2-chloro-N-(3,4-dimethoxyphenyl)-1,3-thiazole-5-sulfonamide
CID 43427472
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-sulfonamide
CID 43427503
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 54868801
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 54883606
N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 55249882
2-chloro-N-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole-5-sulfonamide
CID 60749387

Frequently Asked Questions

What is the IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide (CID 103413868) is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide is Cc1ncc(S(=O)(=O)Nc2cc3c(cc2N)OCCO3)s1.
What is the InChIKey of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is LELABIICWMHSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-7-14-6-12(20-7)21(16,17)15-9-5-11-10(4-8(9)13)18-2-3-19-11/h4-6,15H,2-3,13H2,1H3.
What are the key properties of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide?
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 327.39 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 103413868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).