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

C22H25FN4O5S — CID 50808426

IUPACN-[2-[4-(2-fluorophenyl)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(c3ccccc3F)CC1)OCC(=O)N2
InChIInChI=1S/C22H25FN4O5S/c1-15-11-17-19(32-14-21(28)24-17)12-20(15)33(30,31)25(2)13-22(29)27-9-7-26(8-10-27)18-6-4-3-5-16(18)23/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,28)
InChIKeyWTMQZCJQACZVLH-UHFFFAOYSA-N
MW476.53 g/mol
LogP1.43
Rot. Bonds5

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

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 50808426) has the molecular formula C22H25FN4O5S and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID50808426
Molecular FormulaC22H25FN4O5S
Molecular Weight476.53 g/mol
Exact Mass476.15
IUPAC NameN-[2-[4-(2-fluorophenyl)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(c3ccccc3F)CC1)OCC(=O)N2
InChIInChI=1S/C22H25FN4O5S/c1-15-11-17-19(32-14-21(28)24-17)12-20(15)33(30,31)25(2)13-22(29)27-9-7-26(8-10-27)18-6-4-3-5-16(18)23/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,28)
InChIKeyWTMQZCJQACZVLH-UHFFFAOYSA-N
XLogP1.43
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 50808547
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide
CID 100781113
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46282153
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-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548503
2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-(1-phenylethyl)acetamide
CID 22582505
N-(4-chloro-2-methylphenyl)-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]acetamide
CID 50808546
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-(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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 50808426) is N-[2-[4-(2-fluorophenyl)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-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)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(c3ccccc3F)CC1)OCC(=O)N2.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is WTMQZCJQACZVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O5S/c1-15-11-17-19(32-14-21(28)24-17)12-20(15)33(30,31)25(2)13-22(29)27-9-7-26(8-10-27)18-6-4-3-5-16(18)23/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,28).
What are the key properties of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 476.53 g/mol, XLogP of 1.43, 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-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 50808426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).