N-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide

C14H10ClN3OS — CID 17274467

IUPACN-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3nsnc3c2)cc1Cl
InChIInChI=1S/C14H10ClN3OS/c1-8-2-4-10(7-11(8)15)16-14(19)9-3-5-12-13(6-9)18-20-17-12/h2-7H,1H3,(H,16,19)
InChIKeyPXFCCNMRCIGXPG-UHFFFAOYSA-N
MW303.77 g/mol
LogP3.91
Rot. Bonds2

About N-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide

N-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 17274467) has the molecular formula C14H10ClN3OS and a molecular weight of 303.77 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID17274467
Molecular FormulaC14H10ClN3OS
Molecular Weight303.77 g/mol
Exact Mass303.02
IUPAC NameN-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3nsnc3c2)cc1Cl
InChIInChI=1S/C14H10ClN3OS/c1-8-2-4-10(7-11(8)15)16-14(19)9-3-5-12-13(6-9)18-20-17-12/h2-7H,1H3,(H,16,19)
InChIKeyPXFCCNMRCIGXPG-UHFFFAOYSA-N
XLogP3.91
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2037551
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17274164
N-(3-chloro-4-methylphenyl)-4-methylbenzamide
CID 710602
3-bromo-N-(3-chloro-4-methylphenyl)-4-methylbenzamide
CID 952306
N-(3-chloro-4-methylphenyl)-4-hydroxy-3-methylbenzamide
CID 103951695
N-(3-chloro-4-methylphenyl)-3-methylbenzamide
CID 710448
N-(3-chloro-4-methylphenyl)-1,3-benzoxazole-6-carboxamide
CID 110859301
N-phenyl-2,1,3-benzothiadiazole-5-carboxamide
CID 684852
4-bromo-3-chloro-N-(3-chloro-4-methylphenyl)benzamide
CID 81307032
N-(3-chloro-4-methylphenyl)pyridine-4-carboxamide;hydrochloride
CID 110756427
4-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 28914625
N-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide
CID 26823481

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide (CID 17274467) is N-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide is Cc1ccc(NC(=O)c2ccc3nsnc3c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is PXFCCNMRCIGXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3OS/c1-8-2-4-10(7-11(8)15)16-14(19)9-3-5-12-13(6-9)18-20-17-12/h2-7H,1H3,(H,16,19).
What are the key properties of N-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide?
N-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 303.77 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 17274467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).