methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate

C31H28ClFN2O7S2 — CID 10290214

IUPACmethyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate
SMILESCOC(=O)CN(C1CCCN(c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C31H28ClFN2O7S2/c1-42-30(36)19-35(44(40,41)24-13-10-20-16-23(32)12-9-21(20)17-24)28-7-5-15-34(31(28)37)27-14-11-22(18-26(27)33)25-6-3-4-8-29(25)43(2,38)39/h3-4,6,8-14,16-18,28H,5,7,15,19H2,1-2H3
InChIKeyVTZRFKXPLDMBKO-UHFFFAOYSA-N
MW659.16 g/mol
LogP5.06
Rot. Bonds8

About methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate

methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate (PubChem CID 10290214) has the molecular formula C31H28ClFN2O7S2 and a molecular weight of 659.16 g/mol. Its IUPAC name is methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate
PubChem CID10290214
Molecular FormulaC31H28ClFN2O7S2
Molecular Weight659.16 g/mol
Exact Mass658.10
IUPAC Namemethyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate
SMILESCOC(=O)CN(C1CCCN(c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C31H28ClFN2O7S2/c1-42-30(36)19-35(44(40,41)24-13-10-20-16-23(32)12-9-21(20)17-24)28-7-5-15-34(31(28)37)27-14-11-22(18-26(27)33)25-6-3-4-8-29(25)43(2,38)39/h3-4,6,8-14,16-18,28H,5,7,15,19H2,1-2H3
InChIKeyVTZRFKXPLDMBKO-UHFFFAOYSA-N
XLogP5.06
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.16
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate?
The IUPAC name of methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate (CID 10290214) is methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate.
What is the SMILES notation for methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate?
The canonical SMILES for methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate is COC(=O)CN(C1CCCN(c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1.
What is the InChIKey of methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate?
The InChIKey is VTZRFKXPLDMBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN2O7S2/c1-42-30(36)19-35(44(40,41)24-13-10-20-16-23(32)12-9-21(20)17-24)28-7-5-15-34(31(28)37)27-14-11-22(18-26(27)33)25-6-3-4-8-29(25)43(2,38)39/h3-4,6,8-14,16-18,28H,5,7,15,19H2,1-2H3.
What are the key properties of methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate?
methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate has a molecular weight of 659.16 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]acetate is sourced from PubChem (CID 10290214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).