2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid

C41H41N3O9S2 — CID 167095801

IUPAC2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid
SMILESCCOC(=O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc12)S(=O)(=O)c1ccc(C2CCC(c3ccccc3)C2)cc1
InChIInChI=1S/C41H41N3O9S2/c1-3-53-41(48)27-44(55(51,52)34-19-15-30(16-20-34)32-14-13-31(25-32)29-9-5-4-6-10-29)39-24-23-38(36-11-7-8-12-37(36)39)43(26-40(46)47)54(49,50)35-21-17-33(18-22-35)42-28(2)45/h4-12,15-24,31-32H,3,13-14,25-27H2,1-2H3,(H,42,45)(H,46,47)
InChIKeyRCGFNJVGVGTGMA-UHFFFAOYSA-N
MW783.92 g/mol
LogP6.89
Rot. Bonds14

About 2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid

2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid (PubChem CID 167095801) has the molecular formula C41H41N3O9S2 and a molecular weight of 783.92 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid
PubChem CID167095801
Molecular FormulaC41H41N3O9S2
Molecular Weight783.92 g/mol
Exact Mass783.23
IUPAC Name2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid
SMILESCCOC(=O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc12)S(=O)(=O)c1ccc(C2CCC(c3ccccc3)C2)cc1
InChIInChI=1S/C41H41N3O9S2/c1-3-53-41(48)27-44(55(51,52)34-19-15-30(16-20-34)32-14-13-31(25-32)29-9-5-4-6-10-29)39-24-23-38(36-11-7-8-12-37(36)39)43(26-40(46)47)54(49,50)35-21-17-33(18-22-35)42-28(2)45/h4-12,15-24,31-32H,3,13-14,25-27H2,1-2H3,(H,42,45)(H,46,47)
InChIKeyRCGFNJVGVGTGMA-UHFFFAOYSA-N
XLogP6.89
TPSA167.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.92
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid with MolForge

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Related Compounds

ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-fluoroanilino)acetate
CID 50889178
ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2,3-dichloroanilino)acetate
CID 50889406
ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate
CID 100500698
2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184784
methyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methylanilino)acetate
CID 50889081
ethyl 2-(N-(4-acetamidophenyl)sulfonyl-4-chloro-3-methylanilino)acetate
CID 50889734
ethyl 2-[[1-[methyl-(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]-(4-methylphenyl)sulfonylamino]acetate;2-[[1-[methyl-(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]-(4-methylphenyl)sulfonylamino]acetic acid
CID 159679912
2-(N-(4-acetamidophenyl)sulfonyl-2,3-dichloroanilino)acetic acid
CID 50889512
ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate
CID 154998105
ethyl 2-(N-(4-acetamidophenyl)sulfonyl-4-propoxyanilino)acetate
CID 50889690
2-(N-(4-acetamidophenyl)sulfonyl-2,6-dichloroanilino)acetic acid
CID 50889394
N-[4-[(2-ethoxyphenyl)-(2-hydrazinyl-2-oxoethyl)sulfamoyl]phenyl]acetamide
CID 50889321

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid (CID 167095801) is 2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid is CCOC(=O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc12)S(=O)(=O)c1ccc(C2CCC(c3ccccc3)C2)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid?
The InChIKey is RCGFNJVGVGTGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N3O9S2/c1-3-53-41(48)27-44(55(51,52)34-19-15-30(16-20-34)32-14-13-31(25-32)29-9-5-4-6-10-29)39-24-23-38(36-11-7-8-12-37(36)39)43(26-40(46)47)54(49,50)35-21-17-33(18-22-35)42-28(2)45/h4-12,15-24,31-32H,3,13-14,25-27H2,1-2H3,(H,42,45)(H,46,47).
What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid?
2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid has a molecular weight of 783.92 g/mol, XLogP of 6.89, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid is sourced from PubChem (CID 167095801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).