methyl (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoate

C25H24ClF2NO6S — CID 68566108

IUPACmethyl (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoate
SMILESCOC(=O)[C@H](C)N(c1ccc(Cl)cc1Cc1c(F)cccc1F)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H24ClF2NO6S/c1-15(25(30)35-4)29(36(31,32)18-9-11-23(33-2)24(14-18)34-3)22-10-8-17(26)12-16(22)13-19-20(27)6-5-7-21(19)28/h5-12,14-15H,13H2,1-4H3/t15-/m0/s1
InChIKeyDZJWMVXQQMBIFB-HNNXBMFYSA-N
MW539.98 g/mol
LogP4.98
Rot. Bonds9

About methyl (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoate

methyl (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoate (PubChem CID 68566108) has the molecular formula C25H24ClF2NO6S and a molecular weight of 539.98 g/mol. Its IUPAC name is methyl (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoate
PubChem CID68566108
Molecular FormulaC25H24ClF2NO6S
Molecular Weight539.98 g/mol
Exact Mass539.10
IUPAC Namemethyl (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoate
SMILESCOC(=O)[C@H](C)N(c1ccc(Cl)cc1Cc1c(F)cccc1F)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H24ClF2NO6S/c1-15(25(30)35-4)29(36(31,32)18-9-11-23(33-2)24(14-18)34-3)22-10-8-17(26)12-16(22)13-19-20(27)6-5-7-21(19)28/h5-12,14-15H,13H2,1-4H3/t15-/m0/s1
InChIKeyDZJWMVXQQMBIFB-HNNXBMFYSA-N
XLogP4.98
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.98
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoate?
The IUPAC name of methyl (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoate (CID 68566108) is methyl (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoate?
The canonical SMILES for methyl (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoate is COC(=O)[C@H](C)N(c1ccc(Cl)cc1Cc1c(F)cccc1F)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoate?
The InChIKey is DZJWMVXQQMBIFB-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24ClF2NO6S/c1-15(25(30)35-4)29(36(31,32)18-9-11-23(33-2)24(14-18)34-3)22-10-8-17(26)12-16(22)13-19-20(27)6-5-7-21(19)28/h5-12,14-15H,13H2,1-4H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoate?
methyl (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoate has a molecular weight of 539.98 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-chloro-2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]propanoate is sourced from PubChem (CID 68566108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).