4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

C18H22N4O3S4 — CID 100591850

IUPAC4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESC=CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)s1
InChIInChI=1S/C18H22N4O3S4/c1-3-11-27-18-20-19-17(28-18)21-29(24,25)13-7-8-15(26-2)14(12-13)16(23)22-9-5-4-6-10-22/h3,7-8,12H,1,4-6,9-11H2,2H3,(H,19,21)
InChIKeyYEYCFSKYLQQVLX-UHFFFAOYSA-N
MW470.67 g/mol
LogP3.96
Rot. Bonds8

About 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 100591850) has the molecular formula C18H22N4O3S4 and a molecular weight of 470.67 g/mol. Its IUPAC name is 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID100591850
Molecular FormulaC18H22N4O3S4
Molecular Weight470.67 g/mol
Exact Mass470.06
IUPAC Name4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESC=CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)s1
InChIInChI=1S/C18H22N4O3S4/c1-3-11-27-18-20-19-17(28-18)21-29(24,25)13-7-8-15(26-2)14(12-13)16(23)22-9-5-4-6-10-22/h3,7-8,12H,1,4-6,9-11H2,2H3,(H,19,21)
InChIKeyYEYCFSKYLQQVLX-UHFFFAOYSA-N
XLogP3.96
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.67
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide
CID 100727530
N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 100568152
N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133160792
4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 46767874
3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133220125
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 50947671
4-methoxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 100759072
N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133229560
2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100585073
4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2991907
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133230388
2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4787976

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 100591850) is 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is C=CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)s1.
What is the InChIKey of 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is YEYCFSKYLQQVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S4/c1-3-11-27-18-20-19-17(28-18)21-29(24,25)13-7-8-15(26-2)14(12-13)16(23)22-9-5-4-6-10-22/h3,7-8,12H,1,4-6,9-11H2,2H3,(H,19,21).
What are the key properties of 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 470.67 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 100591850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).