2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide

C21H22ClN3O7S — CID 93060692

IUPAC2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)CN(C)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C21H22ClN3O7S/c1-24(9-13-11-30-16-5-3-4-6-17(16)32-13)21(27)10-25(2)33(28,29)19-8-18-15(7-14(19)22)23-20(26)12-31-18/h3-8,13H,9-12H2,1-2H3,(H,23,26)/t13-/m0/s1
InChIKeyJRQWTFVPLWABEU-ZDUSSCGKSA-N
MW495.94 g/mol
LogP1.59
Rot. Bonds6

About 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide

2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide (PubChem CID 93060692) has the molecular formula C21H22ClN3O7S and a molecular weight of 495.94 g/mol. Its IUPAC name is 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
PubChem CID93060692
Molecular FormulaC21H22ClN3O7S
Molecular Weight495.94 g/mol
Exact Mass495.09
IUPAC Name2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)CN(C)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C21H22ClN3O7S/c1-24(9-13-11-30-16-5-3-4-6-17(16)32-13)21(27)10-25(2)33(28,29)19-8-18-15(7-14(19)22)23-20(26)12-31-18/h3-8,13H,9-12H2,1-2H3,(H,23,26)/t13-/m0/s1
InChIKeyJRQWTFVPLWABEU-ZDUSSCGKSA-N
XLogP1.59
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide with MolForge

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Related Compounds

N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide
CID 20969837
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide
CID 126459013
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 55684847
6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 20969830
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93060674
N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46403132
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 51934323
2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid
CID 17175027
6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 92726823
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide
CID 99994544
6-chloro-N-methyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46359829

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide?
The IUPAC name of 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide (CID 93060692) is 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide?
The canonical SMILES for 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide is CN(C[C@H]1COc2ccccc2O1)C(=O)CN(C)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide?
The InChIKey is JRQWTFVPLWABEU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22ClN3O7S/c1-24(9-13-11-30-16-5-3-4-6-17(16)32-13)21(27)10-25(2)33(28,29)19-8-18-15(7-14(19)22)23-20(26)12-31-18/h3-8,13H,9-12H2,1-2H3,(H,23,26)/t13-/m0/s1.
What are the key properties of 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide?
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide has a molecular weight of 495.94 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 93060692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).