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

C25H25ClF2N2O6S — CID 58941417

IUPAC2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-N-ethylacetamide
SMILESCCNC(=O)CN(c1ccc(Cl)cc1C(O)c1cccc(F)c1F)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H25ClF2N2O6S/c1-4-29-23(31)14-30(37(33,34)16-9-11-21(35-2)22(13-16)36-3)20-10-8-15(26)12-18(20)25(32)17-6-5-7-19(27)24(17)28/h5-13,25,32H,4,14H2,1-3H3,(H,29,31)
InChIKeyDMGRPYXMYFZYMB-UHFFFAOYSA-N
MW555.00 g/mol
LogP4.05
Rot. Bonds10

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

2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-N-ethylacetamide (PubChem CID 58941417) has the molecular formula C25H25ClF2N2O6S and a molecular weight of 555.00 g/mol. Its IUPAC name is 2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-N-ethylacetamide
PubChem CID58941417
Molecular FormulaC25H25ClF2N2O6S
Molecular Weight555.00 g/mol
Exact Mass554.11
IUPAC Name2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-N-ethylacetamide
SMILESCCNC(=O)CN(c1ccc(Cl)cc1C(O)c1cccc(F)c1F)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H25ClF2N2O6S/c1-4-29-23(31)14-30(37(33,34)16-9-11-21(35-2)22(13-16)36-3)20-10-8-15(26)12-18(20)25(32)17-6-5-7-19(27)24(17)28/h5-13,25,32H,4,14H2,1-3H3,(H,29,31)
InChIKeyDMGRPYXMYFZYMB-UHFFFAOYSA-N
XLogP4.05
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.00
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy(phenyl)methyl]anilino]acetamide
CID 58941377
2-[2-[(2,6-difluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)sulfonyl-6-methoxyanilino]-N-ethylacetamide
CID 58941419
N-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 43901290
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43896531
2-[2-[(2-chlorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide
CID 58941265
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 30256831
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(2-ethoxyphenyl)methyl]acetamide
CID 38009374
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 125060392
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 133251683
N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 43901024
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(1-phenylpropyl)acetamide
CID 43885299
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 30272961

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-N-ethylacetamide?
The IUPAC name of 2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-N-ethylacetamide (CID 58941417) is 2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-N-ethylacetamide.
What is the SMILES notation for 2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-N-ethylacetamide?
The canonical SMILES for 2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-N-ethylacetamide is CCNC(=O)CN(c1ccc(Cl)cc1C(O)c1cccc(F)c1F)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-N-ethylacetamide?
The InChIKey is DMGRPYXMYFZYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N2O6S/c1-4-29-23(31)14-30(37(33,34)16-9-11-21(35-2)22(13-16)36-3)20-10-8-15(26)12-18(20)25(32)17-6-5-7-19(27)24(17)28/h5-13,25,32H,4,14H2,1-3H3,(H,29,31).
What are the key properties of 2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-N-ethylacetamide?
2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-N-ethylacetamide has a molecular weight of 555.00 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-N-ethylacetamide is sourced from PubChem (CID 58941417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).