N-[4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]methanesulfonamide

C23H23N3O6S — CID 24801129

IUPACN-[4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]methanesulfonamide
SMILESCOc1cc(Nc2nc3cccc(-c4ccc(NS(C)(=O)=O)cc4)c3o2)cc(OC)c1OC
InChIInChI=1S/C23H23N3O6S/c1-29-19-12-16(13-20(30-2)22(19)31-3)24-23-25-18-7-5-6-17(21(18)32-23)14-8-10-15(11-9-14)26-33(4,27)28/h5-13,26H,1-4H3,(H,24,25)
InChIKeyJRRYENJTDMKDRR-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.64
Rot. Bonds8

About N-[4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]methanesulfonamide

N-[4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]methanesulfonamide (PubChem CID 24801129) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]methanesulfonamide
PubChem CID24801129
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC NameN-[4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]methanesulfonamide
SMILESCOc1cc(Nc2nc3cccc(-c4ccc(NS(C)(=O)=O)cc4)c3o2)cc(OC)c1OC
InChIInChI=1S/C23H23N3O6S/c1-29-19-12-16(13-20(30-2)22(19)31-3)24-23-25-18-7-5-6-17(21(18)32-23)14-8-10-15(11-9-14)26-33(4,27)28/h5-13,26H,1-4H3,(H,24,25)
InChIKeyJRRYENJTDMKDRR-UHFFFAOYSA-N
XLogP4.64
TPSA111.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]methanesulfonamide (CID 24801129) is N-[4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]methanesulfonamide is COc1cc(Nc2nc3cccc(-c4ccc(NS(C)(=O)=O)cc4)c3o2)cc(OC)c1OC.
What is the InChIKey of N-[4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]methanesulfonamide?
The InChIKey is JRRYENJTDMKDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-29-19-12-16(13-20(30-2)22(19)31-3)24-23-25-18-7-5-6-17(21(18)32-23)14-8-10-15(11-9-14)26-33(4,27)28/h5-13,26H,1-4H3,(H,24,25).
What are the key properties of N-[4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]methanesulfonamide?
N-[4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]methanesulfonamide has a molecular weight of 469.52 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 24801129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).