1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one

C20H20BrClN2O4S — CID 68531356

IUPAC1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one
SMILESCc1cc(S(=O)(=O)N2CCC(N3C(=O)OCc4c(Cl)cccc43)CC2)ccc1Br
InChIInChI=1S/C20H20BrClN2O4S/c1-13-11-15(5-6-17(13)21)29(26,27)23-9-7-14(8-10-23)24-19-4-2-3-18(22)16(19)12-28-20(24)25/h2-6,11,14H,7-10,12H2,1H3
InChIKeyZTMCHNFOKOBIQJ-UHFFFAOYSA-N
MW499.81 g/mol
LogP4.72
Rot. Bonds3

About 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one

1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one (PubChem CID 68531356) has the molecular formula C20H20BrClN2O4S and a molecular weight of 499.81 g/mol. Its IUPAC name is 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one
PubChem CID68531356
Molecular FormulaC20H20BrClN2O4S
Molecular Weight499.81 g/mol
Exact Mass498.00
IUPAC Name1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one
SMILESCc1cc(S(=O)(=O)N2CCC(N3C(=O)OCc4c(Cl)cccc43)CC2)ccc1Br
InChIInChI=1S/C20H20BrClN2O4S/c1-13-11-15(5-6-17(13)21)29(26,27)23-9-7-14(8-10-23)24-19-4-2-3-18(22)16(19)12-28-20(24)25/h2-6,11,14H,7-10,12H2,1H3
InChIKeyZTMCHNFOKOBIQJ-UHFFFAOYSA-N
XLogP4.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.81
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one
CID 68531724
5-chloro-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68530897
5-chloro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 69028522
3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 121156792
5-chloro-1-[1-(4-fluoronaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68532698
3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 121156763
5-chloro-1-[1-[(5-methyl-6H-[1,2]thiazolo[4,5-c]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 90719882
5-chloro-1-[1-[(5-methyl-2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68531275
1-(4-bromo-3-methylphenyl)sulfonyl-4-(2-chlorophenyl)piperazine
CID 26947991
6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792805
1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792918
1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68527627

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one (CID 68531356) is 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one is Cc1cc(S(=O)(=O)N2CCC(N3C(=O)OCc4c(Cl)cccc43)CC2)ccc1Br.
What is the InChIKey of 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one?
The InChIKey is ZTMCHNFOKOBIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2O4S/c1-13-11-15(5-6-17(13)21)29(26,27)23-9-7-14(8-10-23)24-19-4-2-3-18(22)16(19)12-28-20(24)25/h2-6,11,14H,7-10,12H2,1H3.
What are the key properties of 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one?
1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one has a molecular weight of 499.81 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68531356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).