2-[4-chloro-2-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide

C23H21ClF2N2O6S — CID 58941212

IUPAC2-[4-chloro-2-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(Cl)cc2C(O)c2cc(F)cc(F)c2)cc1OC
InChIInChI=1S/C23H21ClF2N2O6S/c1-33-20-6-4-17(11-21(20)34-2)35(31,32)28(12-22(27)29)19-5-3-14(24)9-18(19)23(30)13-7-15(25)10-16(26)8-13/h3-11,23,30H,12H2,1-2H3,(H2,27,29)
InChIKeyYBJHCHQJWMGZTH-UHFFFAOYSA-N
MW526.95 g/mol
LogP3.40
Rot. Bonds9

About 2-[4-chloro-2-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide

2-[4-chloro-2-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide (PubChem CID 58941212) has the molecular formula C23H21ClF2N2O6S and a molecular weight of 526.95 g/mol. Its IUPAC name is 2-[4-chloro-2-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
PubChem CID58941212
Molecular FormulaC23H21ClF2N2O6S
Molecular Weight526.95 g/mol
Exact Mass526.08
IUPAC Name2-[4-chloro-2-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(Cl)cc2C(O)c2cc(F)cc(F)c2)cc1OC
InChIInChI=1S/C23H21ClF2N2O6S/c1-33-20-6-4-17(11-21(20)34-2)35(31,32)28(12-22(27)29)19-5-3-14(24)9-18(19)23(30)13-7-15(25)10-16(26)8-13/h3-11,23,30H,12H2,1-2H3,(H2,27,29)
InChIKeyYBJHCHQJWMGZTH-UHFFFAOYSA-N
XLogP3.40
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.95
LogP ≤ 53.40
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-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide?
The IUPAC name of 2-[4-chloro-2-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide (CID 58941212) is 2-[4-chloro-2-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide.
What is the SMILES notation for 2-[4-chloro-2-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide?
The canonical SMILES for 2-[4-chloro-2-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide is COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(Cl)cc2C(O)c2cc(F)cc(F)c2)cc1OC.
What is the InChIKey of 2-[4-chloro-2-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide?
The InChIKey is YBJHCHQJWMGZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N2O6S/c1-33-20-6-4-17(11-21(20)34-2)35(31,32)28(12-22(27)29)19-5-3-14(24)9-18(19)23(30)13-7-15(25)10-16(26)8-13/h3-11,23,30H,12H2,1-2H3,(H2,27,29).
What are the key properties of 2-[4-chloro-2-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide?
2-[4-chloro-2-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide has a molecular weight of 526.95 g/mol, XLogP of 3.40, 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-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide is sourced from PubChem (CID 58941212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).