2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide

C24H24ClFN2O6S — CID 58941393

IUPAC2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(Cl)cc2C(O)c2cc(C)ccc2F)cc1OC
InChIInChI=1S/C24H24ClFN2O6S/c1-14-4-7-19(26)17(10-14)24(30)18-11-15(25)5-8-20(18)28(13-23(27)29)35(31,32)16-6-9-21(33-2)22(12-16)34-3/h4-12,24,30H,13H2,1-3H3,(H2,27,29)
InChIKeyAFIJQHPWLCZGBT-UHFFFAOYSA-N
MW522.98 g/mol
LogP3.57
Rot. Bonds9

About 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide

2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide (PubChem CID 58941393) has the molecular formula C24H24ClFN2O6S and a molecular weight of 522.98 g/mol. Its IUPAC name is 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide.

Molecular Properties

Compound Name2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide
PubChem CID58941393
Molecular FormulaC24H24ClFN2O6S
Molecular Weight522.98 g/mol
Exact Mass522.10
IUPAC Name2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(Cl)cc2C(O)c2cc(C)ccc2F)cc1OC
InChIInChI=1S/C24H24ClFN2O6S/c1-14-4-7-19(26)17(10-14)24(30)18-11-15(25)5-8-20(18)28(13-23(27)29)35(31,32)16-6-9-21(33-2)22(12-16)34-3/h4-12,24,30H,13H2,1-3H3,(H2,27,29)
InChIKeyAFIJQHPWLCZGBT-UHFFFAOYSA-N
XLogP3.57
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.98
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide?
The IUPAC name of 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide (CID 58941393) is 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide.
What is the SMILES notation for 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide?
The canonical SMILES for 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide is COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(Cl)cc2C(O)c2cc(C)ccc2F)cc1OC.
What is the InChIKey of 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide?
The InChIKey is AFIJQHPWLCZGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O6S/c1-14-4-7-19(26)17(10-14)24(30)18-11-15(25)5-8-20(18)28(13-23(27)29)35(31,32)16-6-9-21(33-2)22(12-16)34-3/h4-12,24,30H,13H2,1-3H3,(H2,27,29).
What are the key properties of 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide?
2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide has a molecular weight of 522.98 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide is sourced from PubChem (CID 58941393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).