2,6-dimethoxy-N-[4-methoxy-6-(pyrazolidin-3-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

C20H24N4O6S — CID 166594435

IUPAC2,6-dimethoxy-N-[4-methoxy-6-(pyrazolidin-3-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(CC3CCNN3)cc(OC)c12
InChIInChI=1S/C20H24N4O6S/c1-27-14-5-4-6-15(28-2)19(14)31(25,26)24-20-18-16(29-3)10-12(11-17(18)30-23-20)9-13-7-8-21-22-13/h4-6,10-11,13,21-22H,7-9H2,1-3H3,(H,23,24)
InChIKeyHSKJKMWNDBXVOM-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.06
Rot. Bonds8

About 2,6-dimethoxy-N-[4-methoxy-6-(pyrazolidin-3-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

2,6-dimethoxy-N-[4-methoxy-6-(pyrazolidin-3-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 166594435) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[4-methoxy-6-(pyrazolidin-3-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[4-methoxy-6-(pyrazolidin-3-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
PubChem CID166594435
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name2,6-dimethoxy-N-[4-methoxy-6-(pyrazolidin-3-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(CC3CCNN3)cc(OC)c12
InChIInChI=1S/C20H24N4O6S/c1-27-14-5-4-6-15(28-2)19(14)31(25,26)24-20-18-16(29-3)10-12(11-17(18)30-23-20)9-13-7-8-21-22-13/h4-6,10-11,13,21-22H,7-9H2,1-3H3,(H,23,24)
InChIKeyHSKJKMWNDBXVOM-UHFFFAOYSA-N
XLogP2.06
TPSA123.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-(pyrazolidin-3-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-(pyrazolidin-3-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 166594435) is 2,6-dimethoxy-N-[4-methoxy-6-(pyrazolidin-3-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-dimethoxy-N-[4-methoxy-6-(pyrazolidin-3-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2,6-dimethoxy-N-[4-methoxy-6-(pyrazolidin-3-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(CC3CCNN3)cc(OC)c12.
What is the InChIKey of 2,6-dimethoxy-N-[4-methoxy-6-(pyrazolidin-3-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The InChIKey is HSKJKMWNDBXVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-27-14-5-4-6-15(28-2)19(14)31(25,26)24-20-18-16(29-3)10-12(11-17(18)30-23-20)9-13-7-8-21-22-13/h4-6,10-11,13,21-22H,7-9H2,1-3H3,(H,23,24).
What are the key properties of 2,6-dimethoxy-N-[4-methoxy-6-(pyrazolidin-3-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
2,6-dimethoxy-N-[4-methoxy-6-(pyrazolidin-3-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 448.50 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[4-methoxy-6-(pyrazolidin-3-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 166594435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).