1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

C21H23ClN2O4S — CID 142998713

IUPAC1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4cccc(C)c43)CC2)c(Cl)c1
InChIInChI=1S/C21H23ClN2O4S/c1-14-6-7-19(18(22)12-14)29(26,27)23-10-8-17(9-11-23)24-20-15(2)4-3-5-16(20)13-28-21(24)25/h3-7,12,17H,8-11,13H2,1-2H3
InChIKeyACTRVTSREZWIHC-UHFFFAOYSA-N
MW434.95 g/mol
LogP4.27
Rot. Bonds3

About 1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 142998713) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
PubChem CID142998713
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4cccc(C)c43)CC2)c(Cl)c1
InChIInChI=1S/C21H23ClN2O4S/c1-14-6-7-19(18(22)12-14)29(26,27)23-10-8-17(9-11-23)24-20-15(2)4-3-5-16(20)13-28-21(24)25/h3-7,12,17H,8-11,13H2,1-2H3
InChIKeyACTRVTSREZWIHC-UHFFFAOYSA-N
XLogP4.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792706
8-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792704
1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792763
1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792918
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792736
CID 89244969
CID 89244969
8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68527237
6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 158327604
1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792880
8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792819
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792703
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 68531391

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (CID 142998713) is 1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is Cc1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4cccc(C)c43)CC2)c(Cl)c1.
What is the InChIKey of 1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is ACTRVTSREZWIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-14-6-7-19(18(22)12-14)29(26,27)23-10-8-17(9-11-23)24-20-15(2)4-3-5-16(20)13-28-21(24)25/h3-7,12,17H,8-11,13H2,1-2H3.
What are the key properties of 1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 434.95 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 142998713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).