6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C21H20ClN3O6S — CID 68530905

IUPAC6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCC(N4C(=O)OCc5cc(Cl)ccc54)CC3)ccc21
InChIInChI=1S/C21H20ClN3O6S/c1-23-18-5-3-16(11-19(18)31-20(23)26)32(28,29)24-8-6-15(7-9-24)25-17-4-2-14(22)10-13(17)12-30-21(25)27/h2-5,10-11,15H,6-9,12H2,1H3
InChIKeyNDIVUTZCPFVQAX-UHFFFAOYSA-N
MW477.93 g/mol
LogP3.09
Rot. Bonds3

About 6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 68530905) has the molecular formula C21H20ClN3O6S and a molecular weight of 477.93 g/mol. Its IUPAC name is 6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID68530905
Molecular FormulaC21H20ClN3O6S
Molecular Weight477.93 g/mol
Exact Mass477.08
IUPAC Name6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCC(N4C(=O)OCc5cc(Cl)ccc54)CC3)ccc21
InChIInChI=1S/C21H20ClN3O6S/c1-23-18-5-3-16(11-19(18)31-20(23)26)32(28,29)24-8-6-15(7-9-24)25-17-4-2-14(22)10-13(17)12-30-21(25)27/h2-5,10-11,15H,6-9,12H2,1H3
InChIKeyNDIVUTZCPFVQAX-UHFFFAOYSA-N
XLogP3.09
TPSA102.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-1-[1-(4-iodophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 142998636
6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11270528
1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one
CID 68530995
6-chloro-1-[1-(4-chloro-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792674
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68525766
6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792805
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid
CID 142998166
6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 43556311
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
6-[(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110636448
1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792726

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 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) is 6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(N4C(=O)OCc5cc(Cl)ccc54)CC3)ccc21.
What is the InChIKey of 6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is NDIVUTZCPFVQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6S/c1-23-18-5-3-16(11-19(18)31-20(23)26)32(28,29)24-8-6-15(7-9-24)25-17-4-2-14(22)10-13(17)12-30-21(25)27/h2-5,10-11,15H,6-9,12H2,1H3.
What are the key properties of 6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 477.93 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68530905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).