2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide

C20H13ClF2N4O3S2 — CID 11167847

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1F)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C20H13ClF2N4O3S2/c21-12-5-7-14(20(28)24-10-11-4-6-13(22)9-15(11)23)17(8-12)27-32(29,30)18-3-1-2-16-19(18)26-31-25-16/h1-9,27H,10H2,(H,24,28)
InChIKeyDJSCJPVALBHVOD-UHFFFAOYSA-N
MW494.93 g/mol
LogP4.35
Rot. Bonds6

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide (PubChem CID 11167847) has the molecular formula C20H13ClF2N4O3S2 and a molecular weight of 494.93 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide
PubChem CID11167847
Molecular FormulaC20H13ClF2N4O3S2
Molecular Weight494.93 g/mol
Exact Mass494.01
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1F)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C20H13ClF2N4O3S2/c21-12-5-7-14(20(28)24-10-11-4-6-13(22)9-15(11)23)17(8-12)27-32(29,30)18-3-1-2-16-19(18)26-31-25-16/h1-9,27H,10H2,(H,24,28)
InChIKeyDJSCJPVALBHVOD-UHFFFAOYSA-N
XLogP4.35
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 54.35
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

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-[(4-chlorophenyl)methyl]benzamide
CID 25014170
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide
CID 58906279
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide
CID 11534594
methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
CID 67202118
N-(2-amino-5-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343945
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide
CID 11388059
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide
CID 11707278
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-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide
CID 11549073
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide
CID 141141164
N-[2-(2,4-dichlorophenyl)ethyl]-4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 69435405

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide (CID 11167847) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide is O=C(NCc1ccc(F)cc1F)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide?
The InChIKey is DJSCJPVALBHVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N4O3S2/c21-12-5-7-14(20(28)24-10-11-4-6-13(22)9-15(11)23)17(8-12)27-32(29,30)18-3-1-2-16-19(18)26-31-25-16/h1-9,27H,10H2,(H,24,28).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide has a molecular weight of 494.93 g/mol, XLogP of 4.35, 6 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)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide is sourced from PubChem (CID 11167847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).