N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide

C21H25FN4O3S — CID 58499365

IUPACN-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
SMILESCCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H25FN4O3S/c1-5-26-20(23-24-21(26)29-18-10-8-17(22)9-11-18)15(4)25-30(27,28)19-12-6-16(7-13-19)14(2)3/h6-15,25H,5H2,1-4H3/t15-/m1/s1
InChIKeyUICTYUOGUDBIKE-OAHLLOKOSA-N
MW432.52 g/mol
LogP4.39
Rot. Bonds8

About N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide

N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 58499365) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID58499365
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC NameN-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
SMILESCCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H25FN4O3S/c1-5-26-20(23-24-21(26)29-18-10-8-17(22)9-11-18)15(4)25-30(27,28)19-12-6-16(7-13-19)14(2)3/h6-15,25H,5H2,1-4H3/t15-/m1/s1
InChIKeyUICTYUOGUDBIKE-OAHLLOKOSA-N
XLogP4.39
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(difluoromethoxy)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499838
N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzenesulfonamide
CID 58499439
5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide
CID 58499537
5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide
CID 58499522
2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58500077
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499764
N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,2-diphenylethanesulfonamide
CID 58500012
N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide
CID 58499880
3,4-dichloro-N-[(1R)-1-[5-[4-(dimethylamino)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499711
1-(3,4-dichlorophenyl)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide
CID 58499766
3,4-dichloro-N-[(1R)-1-[5-(3,4-dimethylphenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 24859106
3,4-dichloro-N-[(1R)-1-[5-[(2,6-dimethyl-4-pyridinyl)oxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499734

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide (CID 58499365) is N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide is CCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is UICTYUOGUDBIKE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-5-26-20(23-24-21(26)29-18-10-8-17(22)9-11-18)15(4)25-30(27,28)19-12-6-16(7-13-19)14(2)3/h6-15,25H,5H2,1-4H3/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide?
N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 432.52 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 58499365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).