[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

C78H59N3O13S3 — CID 154940967

IUPAC[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
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)cc2)c2c1CCCC2.COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)OC(=O)c3ccc(C#Cc4ccccc4NS(=O)(=O)c4ccc5ccccc5c4)cc3C)cc2)c2ccccc12
InChIInChI=1S/C52H36N2O8S2.C26H23NO5S/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;1-32-24-16-17-25(22-8-4-3-7-21(22)24)33(30,31)27-23-9-5-2-6-19(23)13-10-18-11-14-20(15-12-18)26(28)29/h3-18,20-21,23,26-34,53-54H,1-2H3;2,5-6,9,11-12,14-17,27H,3-4,7-8H2,1H3,(H,28,29)
InChIKeyIERRNDKFVWPIKS-UHFFFAOYSA-N
MW1342.54 g/mol
LogP14.18
Rot. Bonds14

About [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

[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 (PubChem CID 154940967) has the molecular formula C78H59N3O13S3 and a molecular weight of 1342.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID154940967
Molecular FormulaC78H59N3O13S3
Molecular Weight1342.54 g/mol
Exact Mass1341.32
IUPAC Name[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
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)cc2)c2c1CCCC2.COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)OC(=O)c3ccc(C#Cc4ccccc4NS(=O)(=O)c4ccc5ccccc5c4)cc3C)cc2)c2ccccc12
InChIInChI=1S/C52H36N2O8S2.C26H23NO5S/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;1-32-24-16-17-25(22-8-4-3-7-21(22)24)33(30,31)27-23-9-5-2-6-19(23)13-10-18-11-14-20(15-12-18)26(28)29/h3-18,20-21,23,26-34,53-54H,1-2H3;2,5-6,9,11-12,14-17,27H,3-4,7-8H2,1H3,(H,28,29)
InChIKeyIERRNDKFVWPIKS-UHFFFAOYSA-N
XLogP14.18
TPSA237.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001342.54
LogP ≤ 514.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-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 with MolForge

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Related Compounds

[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
4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 150613535
[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-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 150025753
methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 150173171
2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid
CID 154941056
2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid
CID 147517280
3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 175468998
5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 150303390
4-methyl-3-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 2451680
3-[(3,4-dimethoxyphenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 45478490
N-[2-methoxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]naphthalene-2-carboxamide
CID 24635874

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)cc2)c2c1CCCC2.COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)OC(=O)c3ccc(C#Cc4ccccc4NS(=O)(=O)c4ccc5ccccc5c4)cc3C)cc2)c2ccccc12.
What is the InChIKey of [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?
The InChIKey is IERRNDKFVWPIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2O8S2.C26H23NO5S/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;1-32-24-16-17-25(22-8-4-3-7-21(22)24)33(30,31)27-23-9-5-2-6-19(23)13-10-18-11-14-20(15-12-18)26(28)29/h3-18,20-21,23,26-34,53-54H,1-2H3;2,5-6,9,11-12,14-17,27H,3-4,7-8H2,1H3,(H,28,29).
What are the key properties of [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?
[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 has a molecular weight of 1342.54 g/mol, XLogP of 14.18, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 154940967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).