3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide

C23H28N4O5S — CID 22551311

IUPAC3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cc2c(cc1S(=O)(=O)CCC(=O)Nc1ccccc1N1CCN(C)CC1)OCC(=O)N2
InChIInChI=1S/C23H28N4O5S/c1-16-13-18-20(32-15-23(29)25-18)14-21(16)33(30,31)12-7-22(28)24-17-5-3-4-6-19(17)27-10-8-26(2)9-11-27/h3-6,13-14H,7-12,15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyNYSKKRQWXFHGAN-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.88
Rot. Bonds6

About 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide

3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 22551311) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID22551311
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cc2c(cc1S(=O)(=O)CCC(=O)Nc1ccccc1N1CCN(C)CC1)OCC(=O)N2
InChIInChI=1S/C23H28N4O5S/c1-16-13-18-20(32-15-23(29)25-18)14-21(16)33(30,31)12-7-22(28)24-17-5-3-4-6-19(17)27-10-8-26(2)9-11-27/h3-6,13-14H,7-12,15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyNYSKKRQWXFHGAN-UHFFFAOYSA-N
XLogP1.88
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-fluorophenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 22551261
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide
CID 22551270
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
CID 22551267
N-(2-methylcyclohexyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 22551293
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808426
N-(2-ethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458893
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808406
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
CID 20909973
6-methyl-7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-4H-1,4-benzoxazin-3-one
CID 92683798
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 20909918
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 22548357
N-(2,3-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288640

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 22551311) is 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide is Cc1cc2c(cc1S(=O)(=O)CCC(=O)Nc1ccccc1N1CCN(C)CC1)OCC(=O)N2.
What is the InChIKey of 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is NYSKKRQWXFHGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-16-13-18-20(32-15-23(29)25-18)14-21(16)33(30,31)12-7-22(28)24-17-5-3-4-6-19(17)27-10-8-26(2)9-11-27/h3-6,13-14H,7-12,15H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide?
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 472.57 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 22551311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).