N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

C21H20N2O7S — CID 2002479

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESCOc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC
InChIInChI=1S/C21H20N2O7S/c1-27-18-8-5-14(10-20(18)28-2)12-23(13-15-4-3-9-29-15)31(25,26)16-6-7-17-19(11-16)30-21(24)22-17/h3-11H,12-13H2,1-2H3,(H,22,24)
InChIKeyXVFMXQVAZYOICC-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.12
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 2002479) has the molecular formula C21H20N2O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID2002479
Molecular FormulaC21H20N2O7S
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESCOc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC
InChIInChI=1S/C21H20N2O7S/c1-27-18-8-5-14(10-20(18)28-2)12-23(13-15-4-3-9-29-15)31(25,26)16-6-7-17-19(11-16)30-21(24)22-17/h3-11H,12-13H2,1-2H3,(H,22,24)
InChIKeyXVFMXQVAZYOICC-UHFFFAOYSA-N
XLogP3.12
TPSA114.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(furan-2-ylmethyl)-4-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 3696608
N-cyclopropyl-4-[[(3,4-dimethoxyphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]benzamide
CID 24679312
N-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide
CID 3794284
4-chloro-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 1165373
3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid
CID 45328014
N-benzyl-N-(furan-2-ylmethyl)-4-methoxybenzenesulfonamide
CID 1058767
N-(furan-2-ylmethyl)-4-methoxy-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164892
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1,3-dioxoisoindole-5-sulfonamide
CID 56561819
N-[2-(4-methoxyphenyl)ethyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110288023
N-methyl-2-oxo-N-(pyridin-4-ylmethyl)-3H-1,3-benzoxazole-6-sulfonamide
CID 110724834
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 92648159

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (CID 2002479) is N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is COc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is XVFMXQVAZYOICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7S/c1-27-18-8-5-14(10-20(18)28-2)12-23(13-15-4-3-9-29-15)31(25,26)16-6-7-17-19(11-16)30-21(24)22-17/h3-11H,12-13H2,1-2H3,(H,22,24).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 444.47 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 2002479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).