2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C16H19ClN4O3S3 — CID 4787976

IUPAC2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)s1
InChIInChI=1S/C16H19ClN4O3S3/c1-4-9-25-16-20-19-15(26-16)18-14(22)12-10-11(7-8-13(12)17)27(23,24)21(5-2)6-3/h4,7-8,10H,1,5-6,9H2,2-3H3,(H,18,19,22)
InChIKeyXRQMTRQRAMSVKH-UHFFFAOYSA-N
MW447.01 g/mol
LogP3.75
Rot. Bonds9

About 2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 4787976) has the molecular formula C16H19ClN4O3S3 and a molecular weight of 447.01 g/mol. Its IUPAC name is 2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID4787976
Molecular FormulaC16H19ClN4O3S3
Molecular Weight447.01 g/mol
Exact Mass446.03
IUPAC Name2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)s1
InChIInChI=1S/C16H19ClN4O3S3/c1-4-9-25-16-20-19-15(26-16)18-14(22)12-10-11(7-8-13(12)17)27(23,24)21(5-2)6-3/h4,7-8,10H,1,5-6,9H2,2-3H3,(H,18,19,22)
InChIKeyXRQMTRQRAMSVKH-UHFFFAOYSA-N
XLogP3.75
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.01
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4803183
2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 16550788
2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 5009246
2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[methyl(phenyl)sulfamoyl]benzamide
CID 2484826
2-chloro-5-(diethylsulfamoyl)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 2547825
2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2174228
2-(methanesulfonamido)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100595501
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133261820
4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2991907
4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100527080
ethyl 2-[[5-[[4-(diethylsulfamoyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23820424
3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697604

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 4787976) is 2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)s1.
What is the InChIKey of 2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is XRQMTRQRAMSVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S3/c1-4-9-25-16-20-19-15(26-16)18-14(22)12-10-11(7-8-13(12)17)27(23,24)21(5-2)6-3/h4,7-8,10H,1,5-6,9H2,2-3H3,(H,18,19,22).
What are the key properties of 2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 447.01 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 4787976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).