2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate

C44H42Cl4N4O9S2 — CID 158183573

IUPAC2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESCc1ccc(S(=O)(=O)NCO)cc1.Cc1ccc(S(=O)(=O)NCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C22H20Cl2N2O4S.C14H11Cl2NO2.C8H11NO3S/c1-15-9-11-17(12-10-15)31(28,29)25-14-30-21(27)13-16-5-2-3-8-20(16)26-22-18(23)6-4-7-19(22)24;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-12,25-26H,13-14H2,1H3;1-7,17H,8H2,(H,18,19);2-5,9-10H,6H2,1H3
InChIKeyFYWPXBQLLKWADL-UHFFFAOYSA-N
MW976.78 g/mol
LogP9.65
Rot. Bonds15

About 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate

2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate (PubChem CID 158183573) has the molecular formula C44H42Cl4N4O9S2 and a molecular weight of 976.78 g/mol. Its IUPAC name is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate.

Molecular Properties

Compound Name2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
PubChem CID158183573
Molecular FormulaC44H42Cl4N4O9S2
Molecular Weight976.78 g/mol
Exact Mass974.11
IUPAC Name2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESCc1ccc(S(=O)(=O)NCO)cc1.Cc1ccc(S(=O)(=O)NCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C22H20Cl2N2O4S.C14H11Cl2NO2.C8H11NO3S/c1-15-9-11-17(12-10-15)31(28,29)25-14-30-21(27)13-16-5-2-3-8-20(16)26-22-18(23)6-4-7-19(22)24;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-12,25-26H,13-14H2,1H3;1-7,17H,8H2,(H,18,19);2-5,9-10H,6H2,1H3
InChIKeyFYWPXBQLLKWADL-UHFFFAOYSA-N
XLogP9.65
TPSA200.23 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.78
LogP ≤ 59.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate with MolForge

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Related Compounds

(2-methoxy-2-oxoethyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 46783545
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
2-[2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetyl]oxyacetyl]oxyacetic acid
CID 57369464
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596471
strontium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173032882
1-aminoethanol;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrochloride
CID 86623054
2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethoxy]ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59981465
hydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide
CID 158388080
pentyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59514929
2-(benzenesulfonamido)-N-(2,6-dichlorophenyl)acetamide
CID 113001458
N-(3-chloro-2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 21383212
[2-(2-methoxyethoxymethoxy)-2-oxoethyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 142648888

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate (CID 158183573) is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate.
What is the SMILES notation for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The canonical SMILES for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate is Cc1ccc(S(=O)(=O)NCO)cc1.Cc1ccc(S(=O)(=O)NCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The InChIKey is FYWPXBQLLKWADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O4S.C14H11Cl2NO2.C8H11NO3S/c1-15-9-11-17(12-10-15)31(28,29)25-14-30-21(27)13-16-5-2-3-8-20(16)26-22-18(23)6-4-7-19(22)24;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-12,25-26H,13-14H2,1H3;1-7,17H,8H2,(H,18,19);2-5,9-10H,6H2,1H3.
What are the key properties of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate has a molecular weight of 976.78 g/mol, XLogP of 9.65, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-(hydroxymethyl)-4-methylbenzenesulfonamide;[(4-methylphenyl)sulfonylamino]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate is sourced from PubChem (CID 158183573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).