2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide

C21H32N4O5S — CID 93060917

IUPAC2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide
SMILESCc1cc2c(cc1S(=O)(=O)N(C)CC(=O)NCCN1CCC(C)CC1)O[C@H](C)C(=O)N2
InChIInChI=1S/C21H32N4O5S/c1-14-5-8-25(9-6-14)10-7-22-20(26)13-24(4)31(28,29)19-12-18-17(11-15(19)2)23-21(27)16(3)30-18/h11-12,14,16H,5-10,13H2,1-4H3,(H,22,26)(H,23,27)/t16-/m1/s1
InChIKeyASWMCBXYCACHCV-MRXNPFEDSA-N
MW452.58 g/mol
LogP1.18
Rot. Bonds7

About 2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide

2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide (PubChem CID 93060917) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide
PubChem CID93060917
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Name2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide
SMILESCc1cc2c(cc1S(=O)(=O)N(C)CC(=O)NCCN1CCC(C)CC1)O[C@H](C)C(=O)N2
InChIInChI=1S/C21H32N4O5S/c1-14-5-8-25(9-6-14)10-7-22-20(26)13-24(4)31(28,29)19-12-18-17(11-15(19)2)23-21(27)16(3)30-18/h11-12,14,16H,5-10,13H2,1-4H3,(H,22,26)(H,23,27)/t16-/m1/s1
InChIKeyASWMCBXYCACHCV-MRXNPFEDSA-N
XLogP1.18
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide
CID 98745690
N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060765
(2R)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 93060899
(2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 93060900
1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide
CID 92866022
N-cyclohexyl-2-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-methylacetamide
CID 50808433
N-(3,5-dimethoxyphenyl)-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060777
N-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060823
(3R)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 93053578
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 98745683
2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide
CID 93060859

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide?
The IUPAC name of 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) is 2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide is Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)NCCN1CCC(C)CC1)O[C@H](C)C(=O)N2.
What is the InChIKey of 2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide?
The InChIKey is ASWMCBXYCACHCV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-14-5-8-25(9-6-14)10-7-22-20(26)13-24(4)31(28,29)19-12-18-17(11-15(19)2)23-21(27)16(3)30-18/h11-12,14,16H,5-10,13H2,1-4H3,(H,22,26)(H,23,27)/t16-/m1/s1.
What are the key properties of 2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide?
2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide has a molecular weight of 452.58 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 93060917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).