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

C21H25N3O7S — CID 93060700

IUPACN-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
SMILESCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)cc1OC
InChIInChI=1S/C21H25N3O7S/c1-12-8-15-17(31-13(2)21(26)23-15)10-19(12)32(27,28)24(3)11-20(25)22-14-6-7-16(29-4)18(9-14)30-5/h6-10,13H,11H2,1-5H3,(H,22,25)(H,23,26)/t13-/m0/s1
InChIKeyOBQZDORVCSODNA-ZDUSSCGKSA-N
MW463.51 g/mol
LogP1.99
Rot. Bonds7

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

N-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide (PubChem CID 93060700) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
PubChem CID93060700
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
SMILESCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)cc1OC
InChIInChI=1S/C21H25N3O7S/c1-12-8-15-17(31-13(2)21(26)23-15)10-19(12)32(27,28)24(3)11-20(25)22-14-6-7-16(29-4)18(9-14)30-5/h6-10,13H,11H2,1-5H3,(H,22,25)(H,23,26)/t13-/m0/s1
InChIKeyOBQZDORVCSODNA-ZDUSSCGKSA-N
XLogP1.99
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060777
2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide
CID 93060859
N-(3,4-dimethylphenyl)-2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]acetamide
CID 50808391
2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 50808403
N-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060823
N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060765
2-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 50808436
N-cyclohexyl-2-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-methylacetamide
CID 50808433
(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
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
(3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98745666

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide (CID 93060700) is N-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide is COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide?
The InChIKey is OBQZDORVCSODNA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-12-8-15-17(31-13(2)21(26)23-15)10-19(12)32(27,28)24(3)11-20(25)22-14-6-7-16(29-4)18(9-14)30-5/h6-10,13H,11H2,1-5H3,(H,22,25)(H,23,26)/t13-/m0/s1.
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide?
N-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide has a molecular weight of 463.51 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide is sourced from PubChem (CID 93060700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).