N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C19H21N5O3S3 — CID 55366896

IUPACN-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3cc(S(N)(=O)=O)cc(C)c3C)s2)cc1
InChIInChI=1S/C19H21N5O3S3/c1-11-4-6-14(7-5-11)21-18-23-24-19(29-18)28-10-17(25)22-16-9-15(30(20,26)27)8-12(2)13(16)3/h4-9H,10H2,1-3H3,(H,21,23)(H,22,25)(H2,20,26,27)
InChIKeyALECKGDFLOBAJI-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.59
Rot. Bonds7

About N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 55366896) has the molecular formula C19H21N5O3S3 and a molecular weight of 463.61 g/mol. Its IUPAC name is N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID55366896
Molecular FormulaC19H21N5O3S3
Molecular Weight463.61 g/mol
Exact Mass463.08
IUPAC NameN-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3cc(S(N)(=O)=O)cc(C)c3C)s2)cc1
InChIInChI=1S/C19H21N5O3S3/c1-11-4-6-14(7-5-11)21-18-23-24-19(29-18)28-10-17(25)22-16-9-15(30(20,26)27)8-12(2)13(16)3/h4-9H,10H2,1-3H3,(H,21,23)(H,22,25)(H2,20,26,27)
InChIKeyALECKGDFLOBAJI-UHFFFAOYSA-N
XLogP3.59
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 55317415
2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9141642
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2107113
N-(5-chloro-2-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754210
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210
N-(3,5-difluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 134042063
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 16538798
N-(4-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874034
2-(2,5-dimethylphenyl)sulfanyl-N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide
CID 9141313
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 24569937
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55467963

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 55366896) is N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(Nc2nnc(SCC(=O)Nc3cc(S(N)(=O)=O)cc(C)c3C)s2)cc1.
What is the InChIKey of N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ALECKGDFLOBAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S3/c1-11-4-6-14(7-5-11)21-18-23-24-19(29-18)28-10-17(25)22-16-9-15(30(20,26)27)8-12(2)13(16)3/h4-9H,10H2,1-3H3,(H,21,23)(H,22,25)(H2,20,26,27).
What are the key properties of N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 463.61 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 55366896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).