N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

C24H28ClN3O5S — CID 20876686

IUPACN-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCc2ccccc2Cl)C(=O)CO3)C1
InChIInChI=1S/C24H28ClN3O5S/c1-16-9-17(2)13-27(12-16)34(31,32)19-7-8-22-21(10-19)28(24(30)15-33-22)14-23(29)26-11-18-5-3-4-6-20(18)25/h3-8,10,16-17H,9,11-15H2,1-2H3,(H,26,29)
InChIKeyFCKVFHKCBZJOJS-UHFFFAOYSA-N
MW506.02 g/mol
LogP3.05
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 20876686) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID20876686
Molecular FormulaC24H28ClN3O5S
Molecular Weight506.02 g/mol
Exact Mass505.14
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCc2ccccc2Cl)C(=O)CO3)C1
InChIInChI=1S/C24H28ClN3O5S/c1-16-9-17(2)13-27(12-16)34(31,32)19-7-8-22-21(10-19)28(24(30)15-33-22)14-23(29)26-11-18-5-3-4-6-20(18)25/h3-8,10,16-17H,9,11-15H2,1-2H3,(H,26,29)
InChIKeyFCKVFHKCBZJOJS-UHFFFAOYSA-N
XLogP3.05
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.02
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 20861488
2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 98464950
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 92664959
N-(1-benzylpiperidin-4-yl)-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 98209043
N-(3-cyclohexylsulfanylpropyl)-2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 92667142
4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012348
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 92667153
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one
CID 98209013
N-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 20903108
N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 20903001
4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one
CID 46259214
N-cyclopropyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 20876450

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 20876686) is N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCc2ccccc2Cl)C(=O)CO3)C1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is FCKVFHKCBZJOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O5S/c1-16-9-17(2)13-27(12-16)34(31,32)19-7-8-22-21(10-19)28(24(30)15-33-22)14-23(29)26-11-18-5-3-4-6-20(18)25/h3-8,10,16-17H,9,11-15H2,1-2H3,(H,26,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 506.02 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 20876686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).