2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide

C27H19Cl3N4O3S2 — CID 11534594

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide
SMILESO=C(NCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C27H19Cl3N4O3S2/c28-18-8-4-16(5-9-18)22(17-6-10-19(29)11-7-17)15-31-27(35)21-13-12-20(30)14-24(21)34-39(36,37)25-3-1-2-23-26(25)33-38-32-23/h1-14,22,34H,15H2,(H,31,35)
InChIKeyGFVLNOGBGOOLFJ-UHFFFAOYSA-N
MW617.97 g/mol
LogP7.01
Rot. Bonds8

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide (PubChem CID 11534594) has the molecular formula C27H19Cl3N4O3S2 and a molecular weight of 617.97 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide
PubChem CID11534594
Molecular FormulaC27H19Cl3N4O3S2
Molecular Weight617.97 g/mol
Exact Mass616.00
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide
SMILESO=C(NCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C27H19Cl3N4O3S2/c28-18-8-4-16(5-9-18)22(17-6-10-19(29)11-7-17)15-31-27(35)21-13-12-20(30)14-24(21)34-39(36,37)25-3-1-2-23-26(25)33-38-32-23/h1-14,22,34H,15H2,(H,31,35)
InChIKeyGFVLNOGBGOOLFJ-UHFFFAOYSA-N
XLogP7.01
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.97
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide (CID 11534594) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide is O=C(NCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide?
The InChIKey is GFVLNOGBGOOLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl3N4O3S2/c28-18-8-4-16(5-9-18)22(17-6-10-19(29)11-7-17)15-31-27(35)21-13-12-20(30)14-24(21)34-39(36,37)25-3-1-2-23-26(25)33-38-32-23/h1-14,22,34H,15H2,(H,31,35).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide has a molecular weight of 617.97 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide is sourced from PubChem (CID 11534594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).