2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide

C23H24N4O6S — CID 167432888

IUPAC2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc3c(c(OC)c12)CCCC3n1cccn1
InChIInChI=1S/C23H24N4O6S/c1-30-17-9-5-10-18(31-2)22(17)34(28,29)26-23-20-19(33-25-23)13-15-14(21(20)32-3)7-4-8-16(15)27-12-6-11-24-27/h5-6,9-13,16H,4,7-8H2,1-3H3,(H,25,26)
InChIKeyZYKRUDVAFISHRZ-UHFFFAOYSA-N
MW484.53 g/mol
LogP3.78
Rot. Bonds7

About 2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide

2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide (PubChem CID 167432888) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is 2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide
PubChem CID167432888
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Name2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc3c(c(OC)c12)CCCC3n1cccn1
InChIInChI=1S/C23H24N4O6S/c1-30-17-9-5-10-18(31-2)22(17)34(28,29)26-23-20-19(33-25-23)13-15-14(21(20)32-3)7-4-8-16(15)27-12-6-11-24-27/h5-6,9-13,16H,4,7-8H2,1-3H3,(H,25,26)
InChIKeyZYKRUDVAFISHRZ-UHFFFAOYSA-N
XLogP3.78
TPSA117.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide?
The IUPAC name of 2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide (CID 167432888) is 2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc3c(c(OC)c12)CCCC3n1cccn1.
What is the InChIKey of 2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide?
The InChIKey is ZYKRUDVAFISHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-30-17-9-5-10-18(31-2)22(17)34(28,29)26-23-20-19(33-25-23)13-15-14(21(20)32-3)7-4-8-16(15)27-12-6-11-24-27/h5-6,9-13,16H,4,7-8H2,1-3H3,(H,25,26).
What are the key properties of 2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide?
2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide has a molecular weight of 484.53 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-(4-methoxy-8-pyrazol-1-yl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 167432888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).