[4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate

C50H30F2N2O7S2 — CID 154940963

IUPAC[4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate
SMILESO=C(OC(=O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)cc1F)c1ccc(C#Cc2cc(F)ccc2NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C50H30F2N2O7S2/c51-42-24-28-48(54-63(59,60)44-26-23-36-8-2-4-11-40(36)32-44)41(30-42)21-15-33-13-19-38(20-14-33)49(55)61-50(56)45-27-17-34(29-46(45)52)16-18-37-9-5-6-12-47(37)53-62(57,58)43-25-22-35-7-1-3-10-39(35)31-43/h1-14,17,19-20,22-32,53-54H
InChIKeyPIUAHXINNMSTJL-UHFFFAOYSA-N
MW872.93 g/mol
LogP9.67
Rot. Bonds8

About [4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate

[4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate (PubChem CID 154940963) has the molecular formula C50H30F2N2O7S2 and a molecular weight of 872.93 g/mol. Its IUPAC name is [4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Name[4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate
PubChem CID154940963
Molecular FormulaC50H30F2N2O7S2
Molecular Weight872.93 g/mol
Exact Mass872.15
IUPAC Name[4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate
SMILESO=C(OC(=O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)cc1F)c1ccc(C#Cc2cc(F)ccc2NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C50H30F2N2O7S2/c51-42-24-28-48(54-63(59,60)44-26-23-36-8-2-4-11-40(36)32-44)41(30-42)21-15-33-13-19-38(20-14-33)49(55)61-50(56)45-27-17-34(29-46(45)52)16-18-37-9-5-6-12-47(37)53-62(57,58)43-25-22-35-7-1-3-10-39(35)31-43/h1-14,17,19-20,22-32,53-54H
InChIKeyPIUAHXINNMSTJL-UHFFFAOYSA-N
XLogP9.67
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.93
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
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
[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
methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 150173171
4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 150613535
N-(2,5-difluorophenyl)naphthalene-2-sulfonamide
CID 22773480
N-(3-fluoro-2-hydroxyphenyl)naphthalene-2-sulfonamide
CID 150166464
N-(2,3,4-trifluorophenyl)naphthalene-2-sulfonamide
CID 9464601
3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 175468998
N-[2-methoxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]naphthalene-2-carboxamide
CID 24635874
4-methyl-3-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 2451680
N-(2-nitrophenyl)naphthalene-2-sulfonamide
CID 19203612

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate?
The IUPAC name of [4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate (CID 154940963) is [4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate.
What is the SMILES notation for [4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate?
The canonical SMILES for [4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate is O=C(OC(=O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)cc1F)c1ccc(C#Cc2cc(F)ccc2NS(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate?
The InChIKey is PIUAHXINNMSTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30F2N2O7S2/c51-42-24-28-48(54-63(59,60)44-26-23-36-8-2-4-11-40(36)32-44)41(30-42)21-15-33-13-19-38(20-14-33)49(55)61-50(56)45-27-17-34(29-46(45)52)16-18-37-9-5-6-12-47(37)53-62(57,58)43-25-22-35-7-1-3-10-39(35)31-43/h1-14,17,19-20,22-32,53-54H.
What are the key properties of [4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate?
[4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate has a molecular weight of 872.93 g/mol, XLogP of 9.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate is sourced from PubChem (CID 154940963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).