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

C19H18ClN3O5S — CID 89174918

IUPAC1-[1-(4-chloro-3-nitrosophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=Nc1cc(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc1Cl
InChIInChI=1S/C19H18ClN3O5S/c20-16-6-5-15(11-17(16)21-25)29(26,27)22-9-7-14(8-10-22)23-18-4-2-1-3-13(18)12-28-19(23)24/h1-6,11,14H,7-10,12H2
InChIKeyFWTWGPRSLJHMDV-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.05
Rot. Bonds4

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

1-[1-(4-chloro-3-nitrosophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 89174918) has the molecular formula C19H18ClN3O5S and a molecular weight of 435.89 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-nitrosophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(4-chloro-3-nitrosophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID89174918
Molecular FormulaC19H18ClN3O5S
Molecular Weight435.89 g/mol
Exact Mass435.07
IUPAC Name1-[1-(4-chloro-3-nitrosophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=Nc1cc(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc1Cl
InChIInChI=1S/C19H18ClN3O5S/c20-16-6-5-15(11-17(16)21-25)29(26,27)22-9-7-14(8-10-22)23-18-4-2-1-3-13(18)12-28-19(23)24/h1-6,11,14H,7-10,12H2
InChIKeyFWTWGPRSLJHMDV-UHFFFAOYSA-N
XLogP4.05
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792794
1-[1-(4-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68529352
1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 89125976
1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68531327
1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68531792
5-chloro-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68530897
6-chloro-1-[1-(4-iodophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 142998636
6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792805
6-bromo-1-[1-(4-chloro-3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792897
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792703
6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11270528
6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 68531292

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-nitrosophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(4-chloro-3-nitrosophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 89174918) is 1-[1-(4-chloro-3-nitrosophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(4-chloro-3-nitrosophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(4-chloro-3-nitrosophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=Nc1cc(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc1Cl.
What is the InChIKey of 1-[1-(4-chloro-3-nitrosophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is FWTWGPRSLJHMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(11-17(16)21-25)29(26,27)22-9-7-14(8-10-22)23-18-4-2-1-3-13(18)12-28-19(23)24/h1-6,11,14H,7-10,12H2.
What are the key properties of 1-[1-(4-chloro-3-nitrosophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-(4-chloro-3-nitrosophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 435.89 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-nitrosophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 89174918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).