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

C20H22N2O6S — CID 20909845

IUPACN-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
SMILESCCOc1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C20H22N2O6S/c1-3-27-15-6-4-14(5-7-15)21-19(23)10-13(2)29(25,26)16-8-9-18-17(11-16)22-20(24)12-28-18/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyPKDPLVBTMOKGGA-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.61
Rot. Bonds7

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

N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide (PubChem CID 20909845) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
PubChem CID20909845
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
SMILESCCOc1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C20H22N2O6S/c1-3-27-15-6-4-14(5-7-15)21-19(23)10-13(2)29(25,26)16-8-9-18-17(11-16)22-20(24)12-28-18/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyPKDPLVBTMOKGGA-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide (CID 20909845) is N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide is CCOc1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
The InChIKey is PKDPLVBTMOKGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-3-27-15-6-4-14(5-7-15)21-19(23)10-13(2)29(25,26)16-8-9-18-17(11-16)22-20(24)12-28-18/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide has a molecular weight of 418.47 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide is sourced from PubChem (CID 20909845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).