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

C20H21ClN2O5S — CID 11270528

IUPAC6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C20H21ClN2O5S/c1-27-17-3-5-18(6-4-17)29(25,26)22-10-8-16(9-11-22)23-19-7-2-15(21)12-14(19)13-28-20(23)24/h2-7,12,16H,8-11,13H2,1H3
InChIKeyGMPYLFKPPGWVDU-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.66
Rot. Bonds4

About 6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 11270528) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is 6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID11270528
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C20H21ClN2O5S/c1-27-17-3-5-18(6-4-17)29(25,26)22-10-8-16(9-11-22)23-19-7-2-15(21)12-14(19)13-28-20(23)24/h2-7,12,16H,8-11,13H2,1H3
InChIKeyGMPYLFKPPGWVDU-UHFFFAOYSA-N
XLogP3.66
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-1-[1-(4-iodophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 142998636
1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one
CID 68530995
6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68530905
6-chloro-1-[1-(4-chloro-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792674
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid
CID 142998166
1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 142998583
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68525766
1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792726
6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792805
CID 89244972
CID 89244972
6-chloro-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792885
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 11774808

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 11270528) is 6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is COc1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Cl)ccc43)CC2)cc1.
What is the InChIKey of 6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is GMPYLFKPPGWVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-27-17-3-5-18(6-4-17)29(25,26)22-10-8-16(9-11-22)23-19-7-2-15(21)12-14(19)13-28-20(23)24/h2-7,12,16H,8-11,13H2,1H3.
What are the key properties of 6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 436.92 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 11270528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).