2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C14H17ClN4O3S3 — CID 100582895

IUPAC2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C14H17ClN4O3S3/c1-4-23-14-18-17-13(24-14)16-12(20)8-19(25(3,21)22)10-6-5-9(2)11(15)7-10/h5-7H,4,8H2,1-3H3,(H,16,17,20)
InChIKeyNEOWEAIPMQIVTM-UHFFFAOYSA-N
MW420.97 g/mol
LogP3.02
Rot. Bonds7

About 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100582895) has the molecular formula C14H17ClN4O3S3 and a molecular weight of 420.97 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID100582895
Molecular FormulaC14H17ClN4O3S3
Molecular Weight420.97 g/mol
Exact Mass420.02
IUPAC Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C14H17ClN4O3S3/c1-4-23-14-18-17-13(24-14)16-12(20)8-19(25(3,21)22)10-6-5-9(2)11(15)7-10/h5-7H,4,8H2,1-3H3,(H,16,17,20)
InChIKeyNEOWEAIPMQIVTM-UHFFFAOYSA-N
XLogP3.02
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 53.02
H-Bond Donors ≤ 51
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

2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100753810
2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100666651
methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100764829
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 113154961
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylphenyl)acetamide
CID 998783
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219250
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methylbutan-2-yl)acetamide
CID 133166319
2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100508571
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100654352
N-(4-bromo-3-methylphenyl)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetamide
CID 1338903
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)acetamide
CID 126137101
N-(4-butylphenyl)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetamide
CID 2206356

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100582895) is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1.
What is the InChIKey of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is NEOWEAIPMQIVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O3S3/c1-4-23-14-18-17-13(24-14)16-12(20)8-19(25(3,21)22)10-6-5-9(2)11(15)7-10/h5-7H,4,8H2,1-3H3,(H,16,17,20).
What are the key properties of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 420.97 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100582895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).