2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide

C24H22Cl3N5O5S — CID 118033503

IUPAC2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide
SMILESCN(C)C(=O)NC[C@H]1CN(S(=O)(=O)c2cccc(Cl)c2)c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2O1
InChIInChI=1S/C24H22Cl3N5O5S/c1-31(2)24(34)29-12-16-13-32(38(35,36)17-6-3-5-14(25)9-17)20-10-15(11-28-23(20)37-16)30-22(33)21-18(26)7-4-8-19(21)27/h3-11,16H,12-13H2,1-2H3,(H,29,34)(H,30,33)/t16-/m0/s1
InChIKeyDGHRUKOKAWMTHM-INIZCTEOSA-N
MW598.90 g/mol
LogP4.52
Rot. Bonds6

About 2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide

2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide (PubChem CID 118033503) has the molecular formula C24H22Cl3N5O5S and a molecular weight of 598.90 g/mol. Its IUPAC name is 2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide
PubChem CID118033503
Molecular FormulaC24H22Cl3N5O5S
Molecular Weight598.90 g/mol
Exact Mass597.04
IUPAC Name2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide
SMILESCN(C)C(=O)NC[C@H]1CN(S(=O)(=O)c2cccc(Cl)c2)c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2O1
InChIInChI=1S/C24H22Cl3N5O5S/c1-31(2)24(34)29-12-16-13-32(38(35,36)17-6-3-5-14(25)9-17)20-10-15(11-28-23(20)37-16)30-22(33)21-18(26)7-4-8-19(21)27/h3-11,16H,12-13H2,1-2H3,(H,29,34)(H,30,33)/t16-/m0/s1
InChIKeyDGHRUKOKAWMTHM-INIZCTEOSA-N
XLogP4.52
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.90
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide with MolForge

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Related Compounds

2,6-dichloro-N-[1-(3-chlorophenyl)sulfonyl-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide
CID 123259288
N-[3-acetamido-1-(3-chlorophenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide
CID 123864914
2-chloro-6-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide
CID 118023325
tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate
CID 118033514
N-[7-(2-aminopropanoylamino)-5-(3-chlorophenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-2,6-dichlorobenzamide
CID 123268028
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
2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 69282410
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-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
CID 69282396
2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide
CID 77406842
N-[7-amino-5-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-2,6-dichlorobenzamide
CID 123502628
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

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide?
The IUPAC name of 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) is 2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide is CN(C)C(=O)NC[C@H]1CN(S(=O)(=O)c2cccc(Cl)c2)c2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2O1.
What is the InChIKey of 2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide?
The InChIKey is DGHRUKOKAWMTHM-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22Cl3N5O5S/c1-31(2)24(34)29-12-16-13-32(38(35,36)17-6-3-5-14(25)9-17)20-10-15(11-28-23(20)37-16)30-22(33)21-18(26)7-4-8-19(21)27/h3-11,16H,12-13H2,1-2H3,(H,29,34)(H,30,33)/t16-/m0/s1.
What are the key properties of 2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide?
2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide has a molecular weight of 598.90 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide is sourced from PubChem (CID 118033503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).