2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide

C23H21Cl2FN2O6S — CID 58941280

IUPAC2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(Cl)cc2C(O)c2c(F)cccc2Cl)cc1OC
InChIInChI=1S/C23H21Cl2FN2O6S/c1-33-19-9-7-14(11-20(19)34-2)35(31,32)28(12-21(27)29)18-8-6-13(24)10-15(18)23(30)22-16(25)4-3-5-17(22)26/h3-11,23,30H,12H2,1-2H3,(H2,27,29)
InChIKeyDAODAMLVQFWPHQ-UHFFFAOYSA-N
MW543.40 g/mol
LogP3.91
Rot. Bonds9

About 2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide

2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide (PubChem CID 58941280) has the molecular formula C23H21Cl2FN2O6S and a molecular weight of 543.40 g/mol. Its IUPAC name is 2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
PubChem CID58941280
Molecular FormulaC23H21Cl2FN2O6S
Molecular Weight543.40 g/mol
Exact Mass542.05
IUPAC Name2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(Cl)cc2C(O)c2c(F)cccc2Cl)cc1OC
InChIInChI=1S/C23H21Cl2FN2O6S/c1-33-19-9-7-14(11-20(19)34-2)35(31,32)28(12-21(27)29)18-8-6-13(24)10-15(18)23(30)22-16(25)4-3-5-17(22)26/h3-11,23,30H,12H2,1-2H3,(H2,27,29)
InChIKeyDAODAMLVQFWPHQ-UHFFFAOYSA-N
XLogP3.91
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.40
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide?
The IUPAC name of 2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide (CID 58941280) is 2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide.
What is the SMILES notation for 2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide?
The canonical SMILES for 2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide is COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(Cl)cc2C(O)c2c(F)cccc2Cl)cc1OC.
What is the InChIKey of 2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide?
The InChIKey is DAODAMLVQFWPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O6S/c1-33-19-9-7-14(11-20(19)34-2)35(31,32)28(12-21(27)29)18-8-6-13(24)10-15(18)23(30)22-16(25)4-3-5-17(22)26/h3-11,23,30H,12H2,1-2H3,(H2,27,29).
What are the key properties of 2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide?
2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide has a molecular weight of 543.40 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide is sourced from PubChem (CID 58941280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).