N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C19H20N4O3S4 — CID 5033443

IUPACN-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H20N4O3S4/c1-13-9-10-14(11-16(13)30(25,26)22(2)3)20-17(24)12-28-18-21-23(19(27)29-18)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,20,24)
InChIKeyXRABOVXYTPESFJ-UHFFFAOYSA-N
MW480.66 g/mol
LogP3.95
Rot. Bonds7

About N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 5033443) has the molecular formula C19H20N4O3S4 and a molecular weight of 480.66 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID5033443
Molecular FormulaC19H20N4O3S4
Molecular Weight480.66 g/mol
Exact Mass480.04
IUPAC NameN-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H20N4O3S4/c1-13-9-10-14(11-16(13)30(25,26)22(2)3)20-17(24)12-28-18-21-23(19(27)29-18)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,20,24)
InChIKeyXRABOVXYTPESFJ-UHFFFAOYSA-N
XLogP3.95
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-((1,3,4-Thiadiazol-2-yl)thio)-N-(5-(N,N-dimethylsulfamoyl)-2-methylphenyl)acetamide
CID 9114980
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16264538
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4323030
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-phenylsulfanylacetamide
CID 4799260
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 5030498
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(benzenesulfonyl)propanamide
CID 16233030
2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 25162562
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 4839084
N-[4-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]acetamide
CID 39769606
2-{[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)acetamide
CID 1610384
5-(1,1-Dioxido-3-oxo-2-isothiazolidinyl)-2-methyl-N-phenylbenzenesulfonamide
CID 20995965
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 4788952

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 5033443) is N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is XRABOVXYTPESFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S4/c1-13-9-10-14(11-16(13)30(25,26)22(2)3)20-17(24)12-28-18-21-23(19(27)29-18)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,20,24).
What are the key properties of N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 480.66 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 5033443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).