N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide

C21H24N2O5S — CID 20909911

IUPACN-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
SMILESCCc1ccc(NC(=O)CC(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1
InChIInChI=1S/C21H24N2O5S/c1-4-15-5-7-16(8-6-15)22-20(24)10-14(3)29(26,27)19-11-18-17(9-13(19)2)23-21(25)12-28-18/h5-9,11,14H,4,10,12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyMPQCYRWDYBIWMR-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.08
Rot. Bonds6

About N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide

N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide (PubChem CID 20909911) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
PubChem CID20909911
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
SMILESCCc1ccc(NC(=O)CC(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1
InChIInChI=1S/C21H24N2O5S/c1-4-15-5-7-16(8-6-15)22-20(24)10-14(3)29(26,27)19-11-18-17(9-13(19)2)23-21(25)12-28-18/h5-9,11,14H,4,10,12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyMPQCYRWDYBIWMR-UHFFFAOYSA-N
XLogP3.08
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 20909941
(3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 92705958
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
CID 20909973
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide
CID 20909949
N-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 20909915
N-(4-ethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764625
N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 126459650
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide
CID 22551270
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 46288744
7-[(2R)-4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 100893737
N-(4-tert-butylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770318
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 20909918

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The IUPAC name of N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide (CID 20909911) is N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide.
What is the SMILES notation for N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The canonical SMILES for N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide is CCc1ccc(NC(=O)CC(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1.
What is the InChIKey of N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The InChIKey is MPQCYRWDYBIWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-4-15-5-7-16(8-6-15)22-20(24)10-14(3)29(26,27)19-11-18-17(9-13(19)2)23-21(25)12-28-18/h5-9,11,14H,4,10,12H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide has a molecular weight of 416.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide is sourced from PubChem (CID 20909911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).