3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

C21H30N4O2S2 — CID 98071321

IUPAC3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1
InChIInChI=1S/C21H30N4O2S2/c1-4-24(5-2)29(26,27)18-8-6-7-17(13-18)20-22-23-21(28)25(20)14(3)19-12-15-9-10-16(19)11-15/h6-8,13-16,19H,4-5,9-12H2,1-3H3,(H,23,28)/t14-,15-,16-,19+/m1/s1
InChIKeyZEZOGAVEVYFGGU-NNFUDEMPSA-N
MW434.63 g/mol
LogP4.64
Rot. Bonds7

About 3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 98071321) has the molecular formula C21H30N4O2S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is 3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
PubChem CID98071321
Molecular FormulaC21H30N4O2S2
Molecular Weight434.63 g/mol
Exact Mass434.18
IUPAC Name3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1
InChIInChI=1S/C21H30N4O2S2/c1-4-24(5-2)29(26,27)18-8-6-7-17(13-18)20-22-23-21(28)25(20)14(3)19-12-15-9-10-16(19)11-15/h6-8,13-16,19H,4-5,9-12H2,1-3H3,(H,23,28)/t14-,15-,16-,19+/m1/s1
InChIKeyZEZOGAVEVYFGGU-NNFUDEMPSA-N
XLogP4.64
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide with MolForge

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Related Compounds

4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 53356779
4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 51358810
N,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2376066
4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 98148543
N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 98399077
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81339497
4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 98148433
3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 3803772
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,5-dimethylpyrrole
CID 98294882
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-(diethylsulfamoyl)phenyl]thiourea
CID 7939340
3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 98700577
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide
CID 55373507

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 98071321) is 3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1.
What is the InChIKey of 3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is ZEZOGAVEVYFGGU-NNFUDEMPSA-N. The full InChI is InChI=1S/C21H30N4O2S2/c1-4-24(5-2)29(26,27)18-8-6-7-17(13-18)20-22-23-21(28)25(20)14(3)19-12-15-9-10-16(19)11-15/h6-8,13-16,19H,4-5,9-12H2,1-3H3,(H,23,28)/t14-,15-,16-,19+/m1/s1.
What are the key properties of 3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 434.63 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 98071321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).