2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C13H15ClN4O3S3 — CID 100765808

IUPAC2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)Sc1nnc(NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)s1
InChIInChI=1S/C13H15ClN4O3S3/c1-7(2)22-13-17-16-12(23-13)15-11(19)9-5-4-8(6-10(9)14)18-24(3,20)21/h4-7,18H,1-3H3,(H,15,16,19)
InChIKeyIEUIEDKNLGKSKK-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.32
Rot. Bonds6

About 2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100765808) has the molecular formula C13H15ClN4O3S3 and a molecular weight of 406.94 g/mol. Its IUPAC name is 2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID100765808
Molecular FormulaC13H15ClN4O3S3
Molecular Weight406.94 g/mol
Exact Mass406.00
IUPAC Name2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)Sc1nnc(NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)s1
InChIInChI=1S/C13H15ClN4O3S3/c1-7(2)22-13-17-16-12(23-13)15-11(19)9-5-4-8(6-10(9)14)18-24(3,20)21/h4-7,18H,1-3H3,(H,15,16,19)
InChIKeyIEUIEDKNLGKSKK-UHFFFAOYSA-N
XLogP3.32
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide
CID 17319707
3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100710886
N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6919150
5-chloro-2-fluoro-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]benzamide
CID 87008668
N-(3-acetamidophenyl)-2-chloro-4-(methanesulfonamido)benzamide
CID 28635588
N-[4-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 100756184
2-chloro-4-(methanesulfonamido)-N-naphthalen-2-ylbenzamide
CID 99951407
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125054881
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide
CID 133199546
2-chloro-N-(4-chloro-2-methylphenyl)-4-(methanesulfonamido)benzamide
CID 28580400
3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100604789
5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100677926

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100765808) is 2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CC(C)Sc1nnc(NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)s1.
What is the InChIKey of 2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is IEUIEDKNLGKSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3S3/c1-7(2)22-13-17-16-12(23-13)15-11(19)9-5-4-8(6-10(9)14)18-24(3,20)21/h4-7,18H,1-3H3,(H,15,16,19).
What are the key properties of 2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 406.94 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100765808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).