[4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate

C52H40N2O8S2 — CID 154941038

IUPAC[4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)OC(=O)c3ccc(C#Cc4ccccc4NS(=O)(=O)c4ccc5ccccc5c4)cc3C)cc2)c2c1CCCC2
InChIInChI=1S/C52H40N2O8S2/c1-35-33-37(22-25-40-13-5-9-17-47(40)53-63(57,58)43-29-28-38-11-3-4-14-42(38)34-43)23-30-44(35)52(56)62-51(55)41-26-20-36(21-27-41)19-24-39-12-6-10-18-48(39)54-64(59,60)50-32-31-49(61-2)45-15-7-8-16-46(45)50/h3-6,9-14,17-18,20-21,23,26-34,53-54H,7-8,15-16H2,1-2H3
InChIKeyOKXNZPGBWLVRII-UHFFFAOYSA-N
MW885.03 g/mol
LogP9.43
Rot. Bonds9

About [4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate

[4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate (PubChem CID 154941038) has the molecular formula C52H40N2O8S2 and a molecular weight of 885.03 g/mol. Its IUPAC name is [4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Name[4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate
PubChem CID154941038
Molecular FormulaC52H40N2O8S2
Molecular Weight885.03 g/mol
Exact Mass884.22
IUPAC Name[4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)OC(=O)c3ccc(C#Cc4ccccc4NS(=O)(=O)c4ccc5ccccc5c4)cc3C)cc2)c2c1CCCC2
InChIInChI=1S/C52H40N2O8S2/c1-35-33-37(22-25-40-13-5-9-17-47(40)53-63(57,58)43-29-28-38-11-3-4-14-42(38)34-43)23-30-44(35)52(56)62-51(55)41-26-20-36(21-27-41)19-24-39-12-6-10-18-48(39)54-64(59,60)50-32-31-49(61-2)45-15-7-8-16-46(45)50/h3-6,9-14,17-18,20-21,23,26-34,53-54H,7-8,15-16H2,1-2H3
InChIKeyOKXNZPGBWLVRII-UHFFFAOYSA-N
XLogP9.43
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.03
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate with MolForge

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Related Compounds

[4-[2-[2-[(4-methoxynaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate;4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 154940967
[4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate
CID 154940963
4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 150613535
methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 150173171
3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 175468998
N-[2-methoxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]naphthalene-2-carboxamide
CID 24635874
[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate
CID 129214017
4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 150025753
3-[(3,4-dimethoxyphenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 45478490
4-methyl-3-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 2451680
N-(5-hydroxy-2-methoxyphenyl)naphthalene-2-sulfonamide
CID 70792470
2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid
CID 147517280

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate?
The IUPAC name of [4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate (CID 154941038) is [4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate.
What is the SMILES notation for [4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate?
The canonical SMILES for [4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate is COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)OC(=O)c3ccc(C#Cc4ccccc4NS(=O)(=O)c4ccc5ccccc5c4)cc3C)cc2)c2c1CCCC2.
What is the InChIKey of [4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate?
The InChIKey is OKXNZPGBWLVRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N2O8S2/c1-35-33-37(22-25-40-13-5-9-17-47(40)53-63(57,58)43-29-28-38-11-3-4-14-42(38)34-43)23-30-44(35)52(56)62-51(55)41-26-20-36(21-27-41)19-24-39-12-6-10-18-48(39)54-64(59,60)50-32-31-49(61-2)45-15-7-8-16-46(45)50/h3-6,9-14,17-18,20-21,23,26-34,53-54H,7-8,15-16H2,1-2H3.
What are the key properties of [4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate?
[4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate has a molecular weight of 885.03 g/mol, XLogP of 9.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate is sourced from PubChem (CID 154941038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).