ethyl 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfinyl-2-[hydroxy(phenyl)methyl]anilino]acetate

C25H26ClNO6S — CID 70329078

IUPACethyl 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfinyl-2-[hydroxy(phenyl)methyl]anilino]acetate
SMILESCCOC(=O)CN(c1ccc(Cl)cc1C(O)c1ccccc1)S(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H26ClNO6S/c1-4-33-24(28)16-27(34(30)19-11-13-22(31-2)23(15-19)32-3)21-12-10-18(26)14-20(21)25(29)17-8-6-5-7-9-17/h5-15,25,29H,4,16H2,1-3H3
InChIKeyDGWNHWAVWORFGW-UHFFFAOYSA-N
MW504.00 g/mol
LogP4.53
Rot. Bonds10

About ethyl 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfinyl-2-[hydroxy(phenyl)methyl]anilino]acetate

ethyl 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfinyl-2-[hydroxy(phenyl)methyl]anilino]acetate (PubChem CID 70329078) has the molecular formula C25H26ClNO6S and a molecular weight of 504.00 g/mol. Its IUPAC name is ethyl 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfinyl-2-[hydroxy(phenyl)methyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfinyl-2-[hydroxy(phenyl)methyl]anilino]acetate
PubChem CID70329078
Molecular FormulaC25H26ClNO6S
Molecular Weight504.00 g/mol
Exact Mass503.12
IUPAC Nameethyl 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfinyl-2-[hydroxy(phenyl)methyl]anilino]acetate
SMILESCCOC(=O)CN(c1ccc(Cl)cc1C(O)c1ccccc1)S(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H26ClNO6S/c1-4-33-24(28)16-27(34(30)19-11-13-22(31-2)23(15-19)32-3)21-12-10-18(26)14-20(21)25(29)17-8-6-5-7-9-17/h5-15,25,29H,4,16H2,1-3H3
InChIKeyDGWNHWAVWORFGW-UHFFFAOYSA-N
XLogP4.53
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.00
LogP ≤ 54.53
H-Bond Donors ≤ 51
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-bromo-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-N-methylacetamide
CID 12508715
ethyl 2-(5-chloro-N-ethylsulfonyl-2-methoxyanilino)acetate
CID 50895054
ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate
CID 134869017
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate
CID 171251378
5-chloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-2-methoxybenzamide
CID 50882360
ethyl 2-(4-chloro-2-methyl-N-thiophen-2-ylsulfonylanilino)acetate
CID 100549552
2-(5-chloro-2-methoxyphenyl)-2-phenylethanamine
CID 82501011
ethyl 3-[3-(5-chloro-2-methoxyanilino)propanoylamino]-3-phenylpropanoate
CID 60599259
(5-chloro-2-methoxyphenyl)-(3-propylphenyl)methanol
CID 115838131
3-chloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide
CID 95733559
ethyl 2-[[(2-amino-5-chlorophenyl)-phenylmethyl]amino]acetate
CID 13174365

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfinyl-2-[hydroxy(phenyl)methyl]anilino]acetate?
The IUPAC name of ethyl 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfinyl-2-[hydroxy(phenyl)methyl]anilino]acetate (CID 70329078) is ethyl 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfinyl-2-[hydroxy(phenyl)methyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfinyl-2-[hydroxy(phenyl)methyl]anilino]acetate?
The canonical SMILES for ethyl 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfinyl-2-[hydroxy(phenyl)methyl]anilino]acetate is CCOC(=O)CN(c1ccc(Cl)cc1C(O)c1ccccc1)S(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfinyl-2-[hydroxy(phenyl)methyl]anilino]acetate?
The InChIKey is DGWNHWAVWORFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO6S/c1-4-33-24(28)16-27(34(30)19-11-13-22(31-2)23(15-19)32-3)21-12-10-18(26)14-20(21)25(29)17-8-6-5-7-9-17/h5-15,25,29H,4,16H2,1-3H3.
What are the key properties of ethyl 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfinyl-2-[hydroxy(phenyl)methyl]anilino]acetate?
ethyl 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfinyl-2-[hydroxy(phenyl)methyl]anilino]acetate has a molecular weight of 504.00 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfinyl-2-[hydroxy(phenyl)methyl]anilino]acetate is sourced from PubChem (CID 70329078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).