N-(6-bromo-4-methoxy-1,2-benzoxazol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dimethoxybenzenesulfonamide

C25H25BrN2O8S — CID 155411205

IUPACN-(6-bromo-4-methoxy-1,2-benzoxazol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1ccc(CN(c2noc3cc(Br)cc(OC)c23)S(=O)(=O)c2c(OC)cccc2OC)c(OC)c1
InChIInChI=1S/C25H25BrN2O8S/c1-31-17-10-9-15(20(13-17)34-4)14-28(25-23-21(35-5)11-16(26)12-22(23)36-27-25)37(29,30)24-18(32-2)7-6-8-19(24)33-3/h6-13H,14H2,1-5H3
InChIKeySQFDILZAVDQPPU-UHFFFAOYSA-N
MW593.45 g/mol
LogP5.03
Rot. Bonds10

About N-(6-bromo-4-methoxy-1,2-benzoxazol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dimethoxybenzenesulfonamide

N-(6-bromo-4-methoxy-1,2-benzoxazol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 155411205) has the molecular formula C25H25BrN2O8S and a molecular weight of 593.45 g/mol. Its IUPAC name is N-(6-bromo-4-methoxy-1,2-benzoxazol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(6-bromo-4-methoxy-1,2-benzoxazol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dimethoxybenzenesulfonamide
PubChem CID155411205
Molecular FormulaC25H25BrN2O8S
Molecular Weight593.45 g/mol
Exact Mass592.05
IUPAC NameN-(6-bromo-4-methoxy-1,2-benzoxazol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1ccc(CN(c2noc3cc(Br)cc(OC)c23)S(=O)(=O)c2c(OC)cccc2OC)c(OC)c1
InChIInChI=1S/C25H25BrN2O8S/c1-31-17-10-9-15(20(13-17)34-4)14-28(25-23-21(35-5)11-16(26)12-22(23)36-27-25)37(29,30)24-18(32-2)7-6-8-19(24)33-3/h6-13H,14H2,1-5H3
InChIKeySQFDILZAVDQPPU-UHFFFAOYSA-N
XLogP5.03
TPSA109.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-4-methoxy-1,2-benzoxazol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dimethoxybenzenesulfonamide?
The IUPAC name of N-(6-bromo-4-methoxy-1,2-benzoxazol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dimethoxybenzenesulfonamide (CID 155411205) is N-(6-bromo-4-methoxy-1,2-benzoxazol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(6-bromo-4-methoxy-1,2-benzoxazol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(6-bromo-4-methoxy-1,2-benzoxazol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dimethoxybenzenesulfonamide is COc1ccc(CN(c2noc3cc(Br)cc(OC)c23)S(=O)(=O)c2c(OC)cccc2OC)c(OC)c1.
What is the InChIKey of N-(6-bromo-4-methoxy-1,2-benzoxazol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dimethoxybenzenesulfonamide?
The InChIKey is SQFDILZAVDQPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O8S/c1-31-17-10-9-15(20(13-17)34-4)14-28(25-23-21(35-5)11-16(26)12-22(23)36-27-25)37(29,30)24-18(32-2)7-6-8-19(24)33-3/h6-13H,14H2,1-5H3.
What are the key properties of N-(6-bromo-4-methoxy-1,2-benzoxazol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dimethoxybenzenesulfonamide?
N-(6-bromo-4-methoxy-1,2-benzoxazol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 593.45 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-4-methoxy-1,2-benzoxazol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 155411205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).