3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide

C22H26N2O5S — CID 20909949

IUPAC3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide
SMILESCc1cc2c(cc1S(=O)(=O)C(C)CC(=O)NCC(C)c1ccccc1)OCC(=O)N2
InChIInChI=1S/C22H26N2O5S/c1-14-9-18-19(29-13-22(26)24-18)11-20(14)30(27,28)16(3)10-21(25)23-12-15(2)17-7-5-4-6-8-17/h4-9,11,15-16H,10,12-13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyCKGXSAWLWKVZGM-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.80
Rot. Bonds7

About 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide

3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide (PubChem CID 20909949) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide.

Molecular Properties

Compound Name3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide
PubChem CID20909949
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide
SMILESCc1cc2c(cc1S(=O)(=O)C(C)CC(=O)NCC(C)c1ccccc1)OCC(=O)N2
InChIInChI=1S/C22H26N2O5S/c1-14-9-18-19(29-13-22(26)24-18)11-20(14)30(27,28)16(3)10-21(25)23-12-15(2)17-7-5-4-6-8-17/h4-9,11,15-16H,10,12-13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyCKGXSAWLWKVZGM-UHFFFAOYSA-N
XLogP2.80
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 92705958
N-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 20909915
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
CID 53068334
N-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 20909941
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
2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-(1-phenylethyl)acetamide
CID 22582505
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
CID 53068413
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-(3-phenylpropyl)propanamide
CID 22551267
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-(2-fluorophenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 22551261

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide?
The IUPAC name of 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide (CID 20909949) is 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide.
What is the SMILES notation for 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide?
The canonical SMILES for 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide is Cc1cc2c(cc1S(=O)(=O)C(C)CC(=O)NCC(C)c1ccccc1)OCC(=O)N2.
What is the InChIKey of 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide?
The InChIKey is CKGXSAWLWKVZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-14-9-18-19(29-13-22(26)24-18)11-20(14)30(27,28)16(3)10-21(25)23-12-15(2)17-7-5-4-6-8-17/h4-9,11,15-16H,10,12-13H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide?
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide has a molecular weight of 430.53 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide is sourced from PubChem (CID 20909949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).