2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5-chloro-N-(3,4-dichlorocyclohexa-1,3-dien-1-yl)benzamide

C19H13Cl3N4O3S2 — CID 143366399

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5-chloro-N-(3,4-dichlorocyclohexa-1,3-dien-1-yl)benzamide
SMILESO=C(NC1=CC(Cl)=C(Cl)CC1)c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C19H13Cl3N4O3S2/c20-10-4-7-15(12(8-10)19(27)23-11-5-6-13(21)14(22)9-11)26-31(28,29)17-3-1-2-16-18(17)25-30-24-16/h1-4,7-9,26H,5-6H2,(H,23,27)
InChIKeyWONUJPCHXAQXKL-UHFFFAOYSA-N
MW515.83 g/mol
LogP5.24
Rot. Bonds5

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5-chloro-N-(3,4-dichlorocyclohexa-1,3-dien-1-yl)benzamide

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5-chloro-N-(3,4-dichlorocyclohexa-1,3-dien-1-yl)benzamide (PubChem CID 143366399) has the molecular formula C19H13Cl3N4O3S2 and a molecular weight of 515.83 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5-chloro-N-(3,4-dichlorocyclohexa-1,3-dien-1-yl)benzamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5-chloro-N-(3,4-dichlorocyclohexa-1,3-dien-1-yl)benzamide
PubChem CID143366399
Molecular FormulaC19H13Cl3N4O3S2
Molecular Weight515.83 g/mol
Exact Mass513.95
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5-chloro-N-(3,4-dichlorocyclohexa-1,3-dien-1-yl)benzamide
SMILESO=C(NC1=CC(Cl)=C(Cl)CC1)c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C19H13Cl3N4O3S2/c20-10-4-7-15(12(8-10)19(27)23-11-5-6-13(21)14(22)9-11)26-31(28,29)17-3-1-2-16-18(17)25-30-24-16/h1-4,7-9,26H,5-6H2,(H,23,27)
InChIKeyWONUJPCHXAQXKL-UHFFFAOYSA-N
XLogP5.24
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.83
LogP ≤ 55.24
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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Related Compounds

N-(2-amino-5-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343945
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 25014170
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide
CID 11534594
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide
CID 58906281
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide
CID 11167847
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide
CID 58906279
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide
CID 141141164
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide
CID 11549073
2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid
CID 142688441
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide
CID 11388059
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
CID 67202118

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5-chloro-N-(3,4-dichlorocyclohexa-1,3-dien-1-yl)benzamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5-chloro-N-(3,4-dichlorocyclohexa-1,3-dien-1-yl)benzamide (CID 143366399) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5-chloro-N-(3,4-dichlorocyclohexa-1,3-dien-1-yl)benzamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5-chloro-N-(3,4-dichlorocyclohexa-1,3-dien-1-yl)benzamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5-chloro-N-(3,4-dichlorocyclohexa-1,3-dien-1-yl)benzamide is O=C(NC1=CC(Cl)=C(Cl)CC1)c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5-chloro-N-(3,4-dichlorocyclohexa-1,3-dien-1-yl)benzamide?
The InChIKey is WONUJPCHXAQXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N4O3S2/c20-10-4-7-15(12(8-10)19(27)23-11-5-6-13(21)14(22)9-11)26-31(28,29)17-3-1-2-16-18(17)25-30-24-16/h1-4,7-9,26H,5-6H2,(H,23,27).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5-chloro-N-(3,4-dichlorocyclohexa-1,3-dien-1-yl)benzamide?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5-chloro-N-(3,4-dichlorocyclohexa-1,3-dien-1-yl)benzamide has a molecular weight of 515.83 g/mol, XLogP of 5.24, 5 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)-5-chloro-N-(3,4-dichlorocyclohexa-1,3-dien-1-yl)benzamide is sourced from PubChem (CID 143366399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).