3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

C23H28FN5O3S2 — CID 3468041

IUPAC3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCC1CN(Cn2nc(-c3cccc(S(=O)(=O)N(C)C)c3)n(-c3ccc(F)cc3)c2=S)CC(C)O1
InChIInChI=1S/C23H28FN5O3S2/c1-16-13-27(14-17(2)32-16)15-28-23(33)29(20-10-8-19(24)9-11-20)22(25-28)18-6-5-7-21(12-18)34(30,31)26(3)4/h5-12,16-17H,13-15H2,1-4H3
InChIKeyKUXIOTMBJNZMSO-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.53
Rot. Bonds6

About 3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 3468041) has the molecular formula C23H28FN5O3S2 and a molecular weight of 505.64 g/mol. Its IUPAC name is 3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID3468041
Molecular FormulaC23H28FN5O3S2
Molecular Weight505.64 g/mol
Exact Mass505.16
IUPAC Name3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCC1CN(Cn2nc(-c3cccc(S(=O)(=O)N(C)C)c3)n(-c3ccc(F)cc3)c2=S)CC(C)O1
InChIInChI=1S/C23H28FN5O3S2/c1-16-13-27(14-17(2)32-16)15-28-23(33)29(20-10-8-19(24)9-11-20)22(25-28)18-6-5-7-21(12-18)34(30,31)26(3)4/h5-12,16-17H,13-15H2,1-4H3
InChIKeyKUXIOTMBJNZMSO-UHFFFAOYSA-N
XLogP3.53
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-methyl-5-(morpholine-4-sulfonyl)phenyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 2363782
5-[3-(morpholine-4-sulfonyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2346378
4-(2-chlorophenyl)-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2383093
4-[(4-Fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione
CID 3877427
5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 4659810
3-[4-(2,6-dimethylphenyl)-1-(morpholin-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2346413
4-(4-fluorophenyl)-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2357215
3-[4-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide
CID 2357219
3-[1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2119105
3-[1-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2119106
3-[1-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2119107
3-[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2119108

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 3468041) is 3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is CC1CN(Cn2nc(-c3cccc(S(=O)(=O)N(C)C)c3)n(-c3ccc(F)cc3)c2=S)CC(C)O1.
What is the InChIKey of 3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is KUXIOTMBJNZMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3S2/c1-16-13-27(14-17(2)32-16)15-28-23(33)29(20-10-8-19(24)9-11-20)22(25-28)18-6-5-7-21(12-18)34(30,31)26(3)4/h5-12,16-17H,13-15H2,1-4H3.
What are the key properties of 3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 505.64 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 3468041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).