(2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide

C32H36FN3O8S — CID 24945607

IUPAC(2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CO)ccc3OC)(N3CCCC[C@H]3C(=O)N(C)C)c3cc(F)ccc32)c(OC)c1
InChIInChI=1S/C32H36FN3O8S/c1-34(2)30(38)26-8-6-7-15-35(26)32(24-16-20(19-37)9-13-27(24)43-4)23-17-21(33)10-12-25(23)36(31(32)39)45(40,41)29-14-11-22(42-3)18-28(29)44-5/h9-14,16-18,26,37H,6-8,15,19H2,1-5H3/t26-,32?/m0/s1
InChIKeyJNWMWNSGJVWGSI-RNWYOQHESA-N
MW641.72 g/mol
LogP3.27
Rot. Bonds9

About (2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide

(2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide (PubChem CID 24945607) has the molecular formula C32H36FN3O8S and a molecular weight of 641.72 g/mol. Its IUPAC name is (2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
PubChem CID24945607
Molecular FormulaC32H36FN3O8S
Molecular Weight641.72 g/mol
Exact Mass641.22
IUPAC Name(2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CO)ccc3OC)(N3CCCC[C@H]3C(=O)N(C)C)c3cc(F)ccc32)c(OC)c1
InChIInChI=1S/C32H36FN3O8S/c1-34(2)30(38)26-8-6-7-15-35(26)32(24-16-20(19-37)9-13-27(24)43-4)23-17-21(33)10-12-25(23)36(31(32)39)45(40,41)29-14-11-22(42-3)18-28(29)44-5/h9-14,16-18,26,37H,6-8,15,19H2,1-5H3/t26-,32?/m0/s1
InChIKeyJNWMWNSGJVWGSI-RNWYOQHESA-N
XLogP3.27
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.72
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide?
The IUPAC name of (2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide (CID 24945607) is (2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CO)ccc3OC)(N3CCCC[C@H]3C(=O)N(C)C)c3cc(F)ccc32)c(OC)c1.
What is the InChIKey of (2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide?
The InChIKey is JNWMWNSGJVWGSI-RNWYOQHESA-N. The full InChI is InChI=1S/C32H36FN3O8S/c1-34(2)30(38)26-8-6-7-15-35(26)32(24-16-20(19-37)9-13-27(24)43-4)23-17-21(33)10-12-25(23)36(31(32)39)45(40,41)29-14-11-22(42-3)18-28(29)44-5/h9-14,16-18,26,37H,6-8,15,19H2,1-5H3/t26-,32?/m0/s1.
What are the key properties of (2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide?
(2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide has a molecular weight of 641.72 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-fluoro-3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide is sourced from PubChem (CID 24945607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).