3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide

C26H23ClFN3O5S2 — CID 4082405

IUPAC3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3sc4cc(F)ccc4c3Cl)ccc2N2CCOCC2)cc1
InChIInChI=1S/C26H23ClFN3O5S2/c1-35-19-6-3-17(4-7-19)30-38(33,34)23-15-18(5-9-21(23)31-10-12-36-13-11-31)29-26(32)25-24(27)20-8-2-16(28)14-22(20)37-25/h2-9,14-15,30H,10-13H2,1H3,(H,29,32)
InChIKeyIVOPPTLXSJVSBL-UHFFFAOYSA-N
MW576.07 g/mol
LogP5.59
Rot. Bonds7

About 3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 4082405) has the molecular formula C26H23ClFN3O5S2 and a molecular weight of 576.07 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide
PubChem CID4082405
Molecular FormulaC26H23ClFN3O5S2
Molecular Weight576.07 g/mol
Exact Mass575.08
IUPAC Name3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3sc4cc(F)ccc4c3Cl)ccc2N2CCOCC2)cc1
InChIInChI=1S/C26H23ClFN3O5S2/c1-35-19-6-3-17(4-7-19)30-38(33,34)23-15-18(5-9-21(23)31-10-12-36-13-11-31)29-26(32)25-24(27)20-8-2-16(28)14-22(20)37-25/h2-9,14-15,30H,10-13H2,1H3,(H,29,32)
InChIKeyIVOPPTLXSJVSBL-UHFFFAOYSA-N
XLogP5.59
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.07
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide (CID 4082405) is 3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide is COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3sc4cc(F)ccc4c3Cl)ccc2N2CCOCC2)cc1.
What is the InChIKey of 3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IVOPPTLXSJVSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O5S2/c1-35-19-6-3-17(4-7-19)30-38(33,34)23-15-18(5-9-21(23)31-10-12-36-13-11-31)29-26(32)25-24(27)20-8-2-16(28)14-22(20)37-25/h2-9,14-15,30H,10-13H2,1H3,(H,29,32).
What are the key properties of 3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 576.07 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4082405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).