2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid

C36H39N3O10S2 — CID 162656696

IUPAC2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
SMILESCOc1cccc(C(C(=O)NS(=O)(=O)c2ccc(OC)cc2OC)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C36H39N3O10S2/c1-22-17-23(2)35(24(3)18-22)51(45,46)39(21-33(40)41)30-12-8-11-29-28(30)15-16-38(29)34(25-9-7-10-26(19-25)47-4)36(42)37-50(43,44)32-14-13-27(48-5)20-31(32)49-6/h7-14,17-20,34H,15-16,21H2,1-6H3,(H,37,42)(H,40,41)
InChIKeyJPNYLUMUCOZITC-UHFFFAOYSA-N
MW737.85 g/mol
LogP4.53
Rot. Bonds13

About 2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid

2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (PubChem CID 162656696) has the molecular formula C36H39N3O10S2 and a molecular weight of 737.85 g/mol. Its IUPAC name is 2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
PubChem CID162656696
Molecular FormulaC36H39N3O10S2
Molecular Weight737.85 g/mol
Exact Mass737.21
IUPAC Name2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
SMILESCOc1cccc(C(C(=O)NS(=O)(=O)c2ccc(OC)cc2OC)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C36H39N3O10S2/c1-22-17-23(2)35(24(3)18-22)51(45,46)39(21-33(40)41)30-12-8-11-29-28(30)15-16-38(29)34(25-9-7-10-26(19-25)47-4)36(42)37-50(43,44)32-14-13-27(48-5)20-31(32)49-6/h7-14,17-20,34H,15-16,21H2,1-6H3,(H,37,42)(H,40,41)
InChIKeyJPNYLUMUCOZITC-UHFFFAOYSA-N
XLogP4.53
TPSA168.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.85
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid with MolForge

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Related Compounds

2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
CID 162667649
2-[[1-[2-[(2-bromophenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
CID 162662894
3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid
CID 45330107
2,4-dimethoxy-N-[2-methoxy-2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 90623505
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43897777
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide
CID 110663391
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(2R)-2-phenylpropyl]acetamide
CID 125057674
methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate
CID 135315491
N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide
CID 7853433
2-[(2,4-dimethoxyphenyl)sulfonyl-propylamino]acetic acid
CID 61008795
N-(2,4-dimethoxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 27253650
(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125050908

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (CID 162656696) is 2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid is COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(OC)cc2OC)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1.
What is the InChIKey of 2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The InChIKey is JPNYLUMUCOZITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O10S2/c1-22-17-23(2)35(24(3)18-22)51(45,46)39(21-33(40)41)30-12-8-11-29-28(30)15-16-38(29)34(25-9-7-10-26(19-25)47-4)36(42)37-50(43,44)32-14-13-27(48-5)20-31(32)49-6/h7-14,17-20,34H,15-16,21H2,1-6H3,(H,37,42)(H,40,41).
What are the key properties of 2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid has a molecular weight of 737.85 g/mol, XLogP of 4.53, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 162656696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).