(2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide

C18H25N3O5S — CID 93060900

IUPAC(2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N1CCCCC1)O[C@@H](C)C(=O)N2
InChIInChI=1S/C18H25N3O5S/c1-12-9-14-15(26-13(2)18(23)19-14)10-16(12)27(24,25)20(3)11-17(22)21-7-5-4-6-8-21/h9-10,13H,4-8,11H2,1-3H3,(H,19,23)/t13-/m0/s1
InChIKeySLWPCQCMNRCNOP-ZDUSSCGKSA-N
MW395.48 g/mol
LogP1.35
Rot. Bonds4

About (2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide

(2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 93060900) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is (2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name(2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID93060900
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name(2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N1CCCCC1)O[C@@H](C)C(=O)N2
InChIInChI=1S/C18H25N3O5S/c1-12-9-14-15(26-13(2)18(23)19-14)10-16(12)27(24,25)20(3)11-17(22)21-7-5-4-6-8-21/h9-10,13H,4-8,11H2,1-3H3,(H,19,23)/t13-/m0/s1
InChIKeySLWPCQCMNRCNOP-ZDUSSCGKSA-N
XLogP1.35
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 93060899
2,6-dimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 171133646
N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060765
N-cyclohexyl-2-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-methylacetamide
CID 50808433
(2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866037
(2S)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866036
2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide
CID 93060917
7-[2-(azepane-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 53068360
(2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 98745680
N-(3,5-dimethoxyphenyl)-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060777
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 98747639
2,6-dimethyl-N-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 171138562

Frequently Asked Questions

What is the IUPAC name of (2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of (2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide (CID 93060900) is (2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for (2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for (2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide is Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N1CCCCC1)O[C@@H](C)C(=O)N2.
What is the InChIKey of (2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is SLWPCQCMNRCNOP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-12-9-14-15(26-13(2)18(23)19-14)10-16(12)27(24,25)20(3)11-17(22)21-7-5-4-6-8-21/h9-10,13H,4-8,11H2,1-3H3,(H,19,23)/t13-/m0/s1.
What are the key properties of (2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide?
(2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 395.48 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 93060900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).