N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide

C20H22N2O6S — CID 20909842

IUPACN-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
SMILESCOc1ccc(CNC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C20H22N2O6S/c1-13(9-19(23)21-11-14-3-5-15(27-2)6-4-14)29(25,26)16-7-8-18-17(10-16)22-20(24)12-28-18/h3-8,10,13H,9,11-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyWCGWWWBJRMWGLL-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.89
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide

N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide (PubChem CID 20909842) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
PubChem CID20909842
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
SMILESCOc1ccc(CNC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C20H22N2O6S/c1-13(9-19(23)21-11-14-3-5-15(27-2)6-4-14)29(25,26)16-7-8-18-17(10-16)22-20(24)12-28-18/h3-8,10,13H,9,11-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyWCGWWWBJRMWGLL-UHFFFAOYSA-N
XLogP1.89
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide (CID 20909842) is N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide is COc1ccc(CNC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
The InChIKey is WCGWWWBJRMWGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-13(9-19(23)21-11-14-3-5-15(27-2)6-4-14)29(25,26)16-7-8-18-17(10-16)22-20(24)12-28-18/h3-8,10,13H,9,11-12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide has a molecular weight of 418.47 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide is sourced from PubChem (CID 20909842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).