2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide

C29H29N3O7S — CID 169079146

IUPAC2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESC=CC(=O)N1CCC(c2cccc(-c3cc(OC)c4c(NS(=O)(=O)c5c(OC)cccc5OC)noc4c3)c2)C1
InChIInChI=1S/C29H29N3O7S/c1-5-26(33)32-13-12-20(17-32)18-8-6-9-19(14-18)21-15-24(38-4)27-25(16-21)39-30-29(27)31-40(34,35)28-22(36-2)10-7-11-23(28)37-3/h5-11,14-16,20H,1,12-13,17H2,2-4H3,(H,30,31)
InChIKeyDEXUXEBOGJXTMQ-UHFFFAOYSA-N
MW563.63 g/mol
LogP4.82
Rot. Bonds9

About 2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide

2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 169079146) has the molecular formula C29H29N3O7S and a molecular weight of 563.63 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
PubChem CID169079146
Molecular FormulaC29H29N3O7S
Molecular Weight563.63 g/mol
Exact Mass563.17
IUPAC Name2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESC=CC(=O)N1CCC(c2cccc(-c3cc(OC)c4c(NS(=O)(=O)c5c(OC)cccc5OC)noc4c3)c2)C1
InChIInChI=1S/C29H29N3O7S/c1-5-26(33)32-13-12-20(17-32)18-8-6-9-19(14-18)21-15-24(38-4)27-25(16-21)39-30-29(27)31-40(34,35)28-22(36-2)10-7-11-23(28)37-3/h5-11,14-16,20H,1,12-13,17H2,2-4H3,(H,30,31)
InChIKeyDEXUXEBOGJXTMQ-UHFFFAOYSA-N
XLogP4.82
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide?
The IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 169079146) is 2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide is C=CC(=O)N1CCC(c2cccc(-c3cc(OC)c4c(NS(=O)(=O)c5c(OC)cccc5OC)noc4c3)c2)C1.
What is the InChIKey of 2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide?
The InChIKey is DEXUXEBOGJXTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O7S/c1-5-26(33)32-13-12-20(17-32)18-8-6-9-19(14-18)21-15-24(38-4)27-25(16-21)39-30-29(27)31-40(34,35)28-22(36-2)10-7-11-23(28)37-3/h5-11,14-16,20H,1,12-13,17H2,2-4H3,(H,30,31).
What are the key properties of 2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide?
2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 563.63 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 169079146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).