N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide

C16H10Cl3N5O2S2 — CID 22206907

IUPACN-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)c1cccc2nsnc12
InChIInChI=1S/C16H10Cl3N5O2S2/c17-10-5-4-9(6-11(10)18)7-24-8-12(19)16(20-24)23-28(25,26)14-3-1-2-13-15(14)22-27-21-13/h1-6,8H,7H2,(H,20,23)
InChIKeyKTUZKAKLSRQHKZ-UHFFFAOYSA-N
MW474.78 g/mol
LogP4.70
Rot. Bonds5

About N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 22206907) has the molecular formula C16H10Cl3N5O2S2 and a molecular weight of 474.78 g/mol. Its IUPAC name is N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID22206907
Molecular FormulaC16H10Cl3N5O2S2
Molecular Weight474.78 g/mol
Exact Mass472.93
IUPAC NameN-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)c1cccc2nsnc12
InChIInChI=1S/C16H10Cl3N5O2S2/c17-10-5-4-9(6-11(10)18)7-24-8-12(19)16(20-24)23-28(25,26)14-3-1-2-13-15(14)22-27-21-13/h1-6,8H,7H2,(H,20,23)
InChIKeyKTUZKAKLSRQHKZ-UHFFFAOYSA-N
XLogP4.70
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.78
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 22206907) is N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)c1cccc2nsnc12.
What is the InChIKey of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is KTUZKAKLSRQHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N5O2S2/c17-10-5-4-9(6-11(10)18)7-24-8-12(19)16(20-24)23-28(25,26)14-3-1-2-13-15(14)22-27-21-13/h1-6,8H,7H2,(H,20,23).
What are the key properties of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 474.78 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 22206907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).