N-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-1-benzothiophene-2-sulfonamide

C18H12Cl2N2O4S4 — CID 67970464

IUPACN-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cc2ccccc2s1)c1cccs1
InChIInChI=1S/C18H12Cl2N2O4S4/c19-12-9-14(21-29(23,24)17-6-3-7-27-17)15(10-13(12)20)22-30(25,26)18-8-11-4-1-2-5-16(11)28-18/h1-10,21-22H
InChIKeyJVESWVZNCUVULM-UHFFFAOYSA-N
MW519.48 g/mol
LogP5.87
Rot. Bonds6

About N-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-1-benzothiophene-2-sulfonamide

N-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-1-benzothiophene-2-sulfonamide (PubChem CID 67970464) has the molecular formula C18H12Cl2N2O4S4 and a molecular weight of 519.48 g/mol. Its IUPAC name is N-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-1-benzothiophene-2-sulfonamide
PubChem CID67970464
Molecular FormulaC18H12Cl2N2O4S4
Molecular Weight519.48 g/mol
Exact Mass517.91
IUPAC NameN-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cc2ccccc2s1)c1cccs1
InChIInChI=1S/C18H12Cl2N2O4S4/c19-12-9-14(21-29(23,24)17-6-3-7-27-17)15(10-13(12)20)22-30(25,26)18-8-11-4-1-2-5-16(11)28-18/h1-10,21-22H
InChIKeyJVESWVZNCUVULM-UHFFFAOYSA-N
XLogP5.87
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-1-benzothiophene-2-sulfonamide (CID 67970464) is N-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-1-benzothiophene-2-sulfonamide is O=S(=O)(Nc1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cc2ccccc2s1)c1cccs1.
What is the InChIKey of N-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is JVESWVZNCUVULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O4S4/c19-12-9-14(21-29(23,24)17-6-3-7-27-17)15(10-13(12)20)22-30(25,26)18-8-11-4-1-2-5-16(11)28-18/h1-10,21-22H.
What are the key properties of N-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-1-benzothiophene-2-sulfonamide?
N-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 519.48 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 67970464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).