4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide

C14H16N2O3S2 — CID 2059073

IUPAC4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C14H16N2O3S2/c1-19-10-6-8-11(9-7-10)21(17,18)16-14-15-12-4-2-3-5-13(12)20-14/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyBLGVKIROZNOLKU-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.83
Rot. Bonds4

About 4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide

4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide (PubChem CID 2059073) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
PubChem CID2059073
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C14H16N2O3S2/c1-19-10-6-8-11(9-7-10)21(17,18)16-14-15-12-4-2-3-5-13(12)20-14/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyBLGVKIROZNOLKU-UHFFFAOYSA-N
XLogP2.83
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide (CID 2059073) is 4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2nc3c(s2)CCCC3)cc1.
What is the InChIKey of 4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The InChIKey is BLGVKIROZNOLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-19-10-6-8-11(9-7-10)21(17,18)16-14-15-12-4-2-3-5-13(12)20-14/h6-9H,2-5H2,1H3,(H,15,16).
What are the key properties of 4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide?
4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide has a molecular weight of 324.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 2059073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).