N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide

C23H26N2O6S2 — CID 42682611

IUPACN-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cc1csc(COc2c(OC)cccc2OC)n1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H26N2O6S2/c1-5-13-25(33(26,27)19-11-9-18(28-2)10-12-19)14-17-16-32-22(24-17)15-31-23-20(29-3)7-6-8-21(23)30-4/h5-12,16H,1,13-15H2,2-4H3
InChIKeyBLUXNHYZNQQELZ-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.12
Rot. Bonds12

About N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide

N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide (PubChem CID 42682611) has the molecular formula C23H26N2O6S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
PubChem CID42682611
Molecular FormulaC23H26N2O6S2
Molecular Weight490.60 g/mol
Exact Mass490.12
IUPAC NameN-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cc1csc(COc2c(OC)cccc2OC)n1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H26N2O6S2/c1-5-13-25(33(26,27)19-11-9-18(28-2)10-12-19)14-17-16-32-22(24-17)15-31-23-20(29-3)7-6-8-21(23)30-4/h5-12,16H,1,13-15H2,2-4H3
InChIKeyBLUXNHYZNQQELZ-UHFFFAOYSA-N
XLogP4.12
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide (CID 42682611) is N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide is C=CCN(Cc1csc(COc2c(OC)cccc2OC)n1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide?
The InChIKey is BLUXNHYZNQQELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S2/c1-5-13-25(33(26,27)19-11-9-18(28-2)10-12-19)14-17-16-32-22(24-17)15-31-23-20(29-3)7-6-8-21(23)30-4/h5-12,16H,1,13-15H2,2-4H3.
What are the key properties of N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide?
N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide has a molecular weight of 490.60 g/mol, XLogP of 4.12, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 42682611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).