[5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone

C20H20F2N6O3S — CID 5330808

IUPAC[5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone
SMILESNc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nn1C(=O)c1c(F)cccc1F
InChIInChI=1S/C20H20F2N6O3S/c21-15-5-4-6-16(22)17(15)18(29)28-19(23)25-20(26-28)24-13-7-9-14(10-8-13)32(30,31)27-11-2-1-3-12-27/h4-10H,1-3,11-12H2,(H3,23,24,25,26)
InChIKeyVFSMIYUTPJLQEV-UHFFFAOYSA-N
MW462.48 g/mol
LogP2.75
Rot. Bonds5

About [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone

[5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone (PubChem CID 5330808) has the molecular formula C20H20F2N6O3S and a molecular weight of 462.48 g/mol. Its IUPAC name is [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone
PubChem CID5330808
Molecular FormulaC20H20F2N6O3S
Molecular Weight462.48 g/mol
Exact Mass462.13
IUPAC Name[5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone
SMILESNc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nn1C(=O)c1c(F)cccc1F
InChIInChI=1S/C20H20F2N6O3S/c21-15-5-4-6-16(22)17(15)18(29)28-19(23)25-20(26-28)24-13-7-9-14(10-8-13)32(30,31)27-11-2-1-3-12-27/h4-10H,1-3,11-12H2,(H3,23,24,25,26)
InChIKeyVFSMIYUTPJLQEV-UHFFFAOYSA-N
XLogP2.75
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Jnj-7706621
CID 5330790
4-[[5-Amino-1-(2,6-difluoro-3-methylbenzoyl)-1h-1,2,4-triazol-3-yl]amino]-benzenesulfonamide
CID 5330800
4-((5-Amino-1-benzoyl-1H-1,2,4-triazol-3-yl)amino)benzenesulfonamide
CID 5330789
4-[[5-Amino-1-(2,3,6-trifluorobenzoyl)-1h-1,2,4-triazol-3-yl]amino]-benzenesulfonamide
CID 5330802
4-{[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino}-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 5330807
4-[[3-Amino-1-(2,6-difluoro-3-methylbenzoyl)-1h-1,2,4-triazol-5-yl]amino]-benzenesulfonamide
CID 5330813
4-[[1-(2,6-Difluoro-3-methylbenzoyl)-5-methyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 44398371
2-amino-N-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)phenylsulfonyl)acetamide
CID 11525251
N-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)phenylsulfonyl)-3-morpholinopropanamide
CID 11533897
N-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)phenylsulfonyl)-2-(2-methoxyethoxy)acetamide
CID 11562531
4-{4-[5-amino-1-(2,6-difluoro-benzoyl)-1H-[1,2,4]triazol-3-ylamino]-benzenesulfonylamino}-4-oxo-butyric acid ethyl ester
CID 11569937
4-{4-[5-amino-1-(2,6-difluoro-benzoyl)-1H-[1,2,4]triazol-3-ylamino]-benzenesulfonylamino}-4-oxo-butyric acid
CID 11598432

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone (CID 5330808) is [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone is Nc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nn1C(=O)c1c(F)cccc1F.
What is the InChIKey of [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is VFSMIYUTPJLQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O3S/c21-15-5-4-6-16(22)17(15)18(29)28-19(23)25-20(26-28)24-13-7-9-14(10-8-13)32(30,31)27-11-2-1-3-12-27/h4-10H,1-3,11-12H2,(H3,23,24,25,26).
What are the key properties of [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone?
[5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 462.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 5330808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).