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

C21H22N2O6S — CID 20909941

IUPACN-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
SMILESCC(=O)c1cccc(NC(=O)CC(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1
InChIInChI=1S/C21H22N2O6S/c1-12-7-17-18(29-11-21(26)23-17)10-19(12)30(27,28)13(2)8-20(25)22-16-6-4-5-15(9-16)14(3)24/h4-7,9-10,13H,8,11H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyZZTMQHJMBPVHLB-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.72
Rot. Bonds6

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

N-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide (PubChem CID 20909941) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
PubChem CID20909941
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC NameN-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
SMILESCC(=O)c1cccc(NC(=O)CC(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1
InChIInChI=1S/C21H22N2O6S/c1-12-7-17-18(29-11-21(26)23-17)10-19(12)30(27,28)13(2)8-20(25)22-16-6-4-5-15(9-16)14(3)24/h4-7,9-10,13H,8,11H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyZZTMQHJMBPVHLB-UHFFFAOYSA-N
XLogP2.72
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 20909911
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
CID 20909973
(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-(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-(3-acetylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770345
N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 126459650
N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 22548261
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
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 20909918
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide
CID 22551270
2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-(1-phenylethyl)acetamide
CID 22582505

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The IUPAC name of N-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide (CID 20909941) is N-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The canonical SMILES for N-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide is CC(=O)c1cccc(NC(=O)CC(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1.
What is the InChIKey of N-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The InChIKey is ZZTMQHJMBPVHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-12-7-17-18(29-11-21(26)23-17)10-19(12)30(27,28)13(2)8-20(25)22-16-6-4-5-15(9-16)14(3)24/h4-7,9-10,13H,8,11H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
N-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide has a molecular weight of 430.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide is sourced from PubChem (CID 20909941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).