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

C20H22BrN3O5S — CID 93060823

IUPACN-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
SMILESCc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)c(Br)c1
InChIInChI=1S/C20H22BrN3O5S/c1-11-5-6-15(14(21)7-11)22-19(25)10-24(4)30(27,28)18-9-17-16(8-12(18)2)23-20(26)13(3)29-17/h5-9,13H,10H2,1-4H3,(H,22,25)(H,23,26)/t13-/m0/s1
InChIKeyDUENPQVQTZZWHD-ZDUSSCGKSA-N
MW496.38 g/mol
LogP3.04
Rot. Bonds5

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

N-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide (PubChem CID 93060823) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
PubChem CID93060823
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
SMILESCc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)c(Br)c1
InChIInChI=1S/C20H22BrN3O5S/c1-11-5-6-15(14(21)7-11)22-19(25)10-24(4)30(27,28)18-9-17-16(8-12(18)2)23-20(26)13(3)29-17/h5-9,13H,10H2,1-4H3,(H,22,25)(H,23,26)/t13-/m0/s1
InChIKeyDUENPQVQTZZWHD-ZDUSSCGKSA-N
XLogP3.04
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
N-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060700
2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide
CID 93060859
(3S)-N-(2-bromo-4-methylphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98290786
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
(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
N-cyclohexyl-2-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-methylacetamide
CID 50808433
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
N-(3,4-dimethylphenyl)-2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]acetamide
CID 50808391
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

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide (CID 93060823) is N-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide is Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide?
The InChIKey is DUENPQVQTZZWHD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-11-5-6-15(14(21)7-11)22-19(25)10-24(4)30(27,28)18-9-17-16(8-12(18)2)23-20(26)13(3)29-17/h5-9,13H,10H2,1-4H3,(H,22,25)(H,23,26)/t13-/m0/s1.
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide?
N-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide has a molecular weight of 496.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide is sourced from PubChem (CID 93060823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).