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

C20H22N2O5S — CID 92705958

IUPAC(3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
SMILESCc1cc2c(cc1S(=O)(=O)[C@H](C)CC(=O)NCc1ccccc1)OCC(=O)N2
InChIInChI=1S/C20H22N2O5S/c1-13-8-16-17(27-12-20(24)22-16)10-18(13)28(25,26)14(2)9-19(23)21-11-15-6-4-3-5-7-15/h3-8,10,14H,9,11-12H2,1-2H3,(H,21,23)(H,22,24)/t14-/m1/s1
InChIKeyUQOXSTLKXMHTDI-CQSZACIVSA-N
MW402.47 g/mol
LogP2.19
Rot. Bonds6

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

(3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide (PubChem CID 92705958) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide.

Molecular Properties

Compound Name(3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
PubChem CID92705958
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
SMILESCc1cc2c(cc1S(=O)(=O)[C@H](C)CC(=O)NCc1ccccc1)OCC(=O)N2
InChIInChI=1S/C20H22N2O5S/c1-13-8-16-17(27-12-20(24)22-16)10-18(13)28(25,26)14(2)9-19(23)21-11-15-6-4-3-5-7-15/h3-8,10,14H,9,11-12H2,1-2H3,(H,21,23)(H,22,24)/t14-/m1/s1
InChIKeyUQOXSTLKXMHTDI-CQSZACIVSA-N
XLogP2.19
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide with MolForge

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Related Compounds

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)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 20909911
N-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 20909941
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-(3-phenylpropyl)propanamide
CID 22551267
2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-(1-phenylethyl)acetamide
CID 22582505
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 20909918
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-[(3-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770256
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 50764467
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
CID 53068334

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The IUPAC name of (3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide (CID 92705958) is (3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide.
What is the SMILES notation for (3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The canonical SMILES for (3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide is Cc1cc2c(cc1S(=O)(=O)[C@H](C)CC(=O)NCc1ccccc1)OCC(=O)N2.
What is the InChIKey of (3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The InChIKey is UQOXSTLKXMHTDI-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-13-8-16-17(27-12-20(24)22-16)10-18(13)28(25,26)14(2)9-19(23)21-11-15-6-4-3-5-7-15/h3-8,10,14H,9,11-12H2,1-2H3,(H,21,23)(H,22,24)/t14-/m1/s1.
What are the key properties of (3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
(3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide has a molecular weight of 402.47 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide is sourced from PubChem (CID 92705958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).