N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

C24H30N4O5S — CID 50808406

IUPACN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N1CCN(c3cccc(C)c3C)CC1)OCC(=O)N2
InChIInChI=1S/C24H30N4O5S/c1-16-6-5-7-20(18(16)3)27-8-10-28(11-9-27)24(30)14-26(4)34(31,32)22-13-21-19(12-17(22)2)25-23(29)15-33-21/h5-7,12-13H,8-11,14-15H2,1-4H3,(H,25,29)
InChIKeyDUZJLEYGPQQFSA-UHFFFAOYSA-N
MW486.59 g/mol
LogP1.91
Rot. Bonds5

About N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 50808406) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID50808406
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC NameN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N1CCN(c3cccc(C)c3C)CC1)OCC(=O)N2
InChIInChI=1S/C24H30N4O5S/c1-16-6-5-7-20(18(16)3)27-8-10-28(11-9-27)24(30)14-26(4)34(31,32)22-13-21-19(12-17(22)2)25-23(29)15-33-21/h5-7,12-13H,8-11,14-15H2,1-4H3,(H,25,29)
InChIKeyDUZJLEYGPQQFSA-UHFFFAOYSA-N
XLogP1.91
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808426
N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 50808547
2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid
CID 17175027
4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 26797077
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 20909918
6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 20969830
N-(4-chloro-2-methylphenyl)-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]acetamide
CID 50808546
2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-(1-phenylethyl)acetamide
CID 22582505
N-(2-methylbutan-2-yl)-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]acetamide
CID 50808599
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
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 22551311
(2R)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 93060899

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 50808406) is N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N1CCN(c3cccc(C)c3C)CC1)OCC(=O)N2.
What is the InChIKey of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is DUZJLEYGPQQFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-16-6-5-7-20(18(16)3)27-8-10-28(11-9-27)24(30)14-26(4)34(31,32)22-13-21-19(12-17(22)2)25-23(29)15-33-21/h5-7,12-13H,8-11,14-15H2,1-4H3,(H,25,29).
What are the key properties of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 486.59 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 50808406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).