N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide

C21H25N5O5S — CID 50808547

IUPACN,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N1CCN(c3ccccn3)CC1)OCC(=O)N2
InChIInChI=1S/C21H25N5O5S/c1-15-11-16-17(31-14-20(27)23-16)12-18(15)32(29,30)24(2)13-21(28)26-9-7-25(8-10-26)19-5-3-4-6-22-19/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,23,27)
InChIKeyNNVRMEWLAHMGMC-UHFFFAOYSA-N
MW459.53 g/mol
LogP0.69
Rot. Bonds5

About N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide

N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 50808547) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID50808547
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC NameN,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N1CCN(c3ccccn3)CC1)OCC(=O)N2
InChIInChI=1S/C21H25N5O5S/c1-15-11-16-17(31-14-20(27)23-16)12-18(15)32(29,30)24(2)13-21(28)26-9-7-25(8-10-26)19-5-3-4-6-22-19/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,23,27)
InChIKeyNNVRMEWLAHMGMC-UHFFFAOYSA-N
XLogP0.69
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide with MolForge

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Launch Full Analysis

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-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808406
N,4-dimethyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2953239
2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-(1-phenylethyl)acetamide
CID 22582505
2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid
CID 17175027
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
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
(2R)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 93060899
(2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 93060900
N-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide
CID 50808581

Frequently Asked Questions

What is the IUPAC name of N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide (CID 50808547) is N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide is Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N1CCN(c3ccccn3)CC1)OCC(=O)N2.
What is the InChIKey of N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is NNVRMEWLAHMGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-15-11-16-17(31-14-20(27)23-16)12-18(15)32(29,30)24(2)13-21(28)26-9-7-25(8-10-26)19-5-3-4-6-22-19/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,23,27).
What are the key properties of N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide?
N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 459.53 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 50808547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).