2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide

C23H21Cl3N4O4S — CID 118070862

IUPAC2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
SMILESCN(C)C[C@H]1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc(NC(=O)c3c(Cl)cccc3Cl)ccc2O1
InChIInChI=1S/C23H21Cl3N4O4S/c1-29(2)12-15-13-30(35(32,33)16-6-3-5-14(24)11-16)22-19(34-15)9-10-20(27-22)28-23(31)21-17(25)7-4-8-18(21)26/h3-11,15H,12-13H2,1-2H3,(H,27,28,31)/t15-/m0/s1
InChIKeyFOFGMJORLBHPJD-HNNXBMFYSA-N
MW555.87 g/mol
LogP4.81
Rot. Bonds6

About 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide

2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide (PubChem CID 118070862) has the molecular formula C23H21Cl3N4O4S and a molecular weight of 555.87 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
PubChem CID118070862
Molecular FormulaC23H21Cl3N4O4S
Molecular Weight555.87 g/mol
Exact Mass554.03
IUPAC Name2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
SMILESCN(C)C[C@H]1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc(NC(=O)c3c(Cl)cccc3Cl)ccc2O1
InChIInChI=1S/C23H21Cl3N4O4S/c1-29(2)12-15-13-30(35(32,33)16-6-3-5-14(24)11-16)22-19(34-15)9-10-20(27-22)28-23(31)21-17(25)7-4-8-18(21)26/h3-11,15H,12-13H2,1-2H3,(H,27,28,31)/t15-/m0/s1
InChIKeyFOFGMJORLBHPJD-HNNXBMFYSA-N
XLogP4.81
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.87
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[acetyl(methyl)amino]methyl]-4-(3-chlorophenyl)sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide
CID 123638259
2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
CID 144913071
N-[(2R)-4-(3-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2-methylpropanamide
CID 118070851
2-[1-(3-chlorophenyl)sulfonyl-7-[(2,6-dichlorobenzoyl)amino]-3,4-dihydro-2H-1,8-naphthyridin-3-yl]-2-hydroxyacetic acid
CID 123996266
N-[6-(2-aminopropanoylamino)-8-(3-chlorophenyl)sulfonyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl]-2,6-dichlorobenzamide
CID 123495473
N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide
CID 118070736
2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
CID 118070854
N-[6-(2-acetamidopropanoylamino)-8-(3-chlorophenyl)sulfonyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl]-2,6-dichlorobenzamide
CID 123472446
2,6-dichloro-N-[4-(3-cyclopropylphenyl)sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
CID 144913092
2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide
CID 118033503
2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 69282410
2,6-dichloro-N-[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
CID 144913099

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide (CID 118070862) is 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide is CN(C)C[C@H]1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc(NC(=O)c3c(Cl)cccc3Cl)ccc2O1.
What is the InChIKey of 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide?
The InChIKey is FOFGMJORLBHPJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21Cl3N4O4S/c1-29(2)12-15-13-30(35(32,33)16-6-3-5-14(24)11-16)22-19(34-15)9-10-20(27-22)28-23(31)21-17(25)7-4-8-18(21)26/h3-11,15H,12-13H2,1-2H3,(H,27,28,31)/t15-/m0/s1.
What are the key properties of 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide?
2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide has a molecular weight of 555.87 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide is sourced from PubChem (CID 118070862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).