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

C18H20N2O6S — CID 20909915

IUPACN-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
SMILESCc1cc2c(cc1S(=O)(=O)C(C)CC(=O)NCc1ccco1)OCC(=O)N2
InChIInChI=1S/C18H20N2O6S/c1-11-6-14-15(26-10-18(22)20-14)8-16(11)27(23,24)12(2)7-17(21)19-9-13-4-3-5-25-13/h3-6,8,12H,7,9-10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyKNFQBRKBIXWPCW-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.79
Rot. Bonds6

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

N-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide (PubChem CID 20909915) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
PubChem CID20909915
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC NameN-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
SMILESCc1cc2c(cc1S(=O)(=O)C(C)CC(=O)NCc1ccco1)OCC(=O)N2
InChIInChI=1S/C18H20N2O6S/c1-11-6-14-15(26-10-18(22)20-14)8-16(11)27(23,24)12(2)7-17(21)19-9-13-4-3-5-25-13/h3-6,8,12H,7,9-10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyKNFQBRKBIXWPCW-UHFFFAOYSA-N
XLogP1.79
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(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
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
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 30156719
2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-(1-phenylethyl)acetamide
CID 22582505
3-amino-N-(furan-2-ylmethyl)butanamide
CID 60835501
7-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 99640763
N-(furan-2-ylmethyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329256

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide (CID 20909915) is N-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide is Cc1cc2c(cc1S(=O)(=O)C(C)CC(=O)NCc1ccco1)OCC(=O)N2.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The InChIKey is KNFQBRKBIXWPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-11-6-14-15(26-10-18(22)20-14)8-16(11)27(23,24)12(2)7-17(21)19-9-13-4-3-5-25-13/h3-6,8,12H,7,9-10H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
N-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide has a molecular weight of 392.43 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide is sourced from PubChem (CID 20909915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).