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

C19H19F3N4O4S — CID 58499838

IUPAC4-(difluoromethoxy)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H19F3N4O4S/c1-3-26-17(23-24-19(26)30-15-6-4-13(20)5-7-15)12(2)25-31(27,28)16-10-8-14(9-11-16)29-18(21)22/h4-12,18,25H,3H2,1-2H3/t12-/m1/s1
InChIKeyMMRHXBSIIDHPLM-GFCCVEGCSA-N
MW456.45 g/mol
LogP3.87
Rot. Bonds9

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

4-(difluoromethoxy)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 58499838) has the molecular formula C19H19F3N4O4S and a molecular weight of 456.45 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID58499838
Molecular FormulaC19H19F3N4O4S
Molecular Weight456.45 g/mol
Exact Mass456.11
IUPAC Name4-(difluoromethoxy)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H19F3N4O4S/c1-3-26-17(23-24-19(26)30-15-6-4-13(20)5-7-15)12(2)25-31(27,28)16-10-8-14(9-11-16)29-18(21)22/h4-12,18,25H,3H2,1-2H3/t12-/m1/s1
InChIKeyMMRHXBSIIDHPLM-GFCCVEGCSA-N
XLogP3.87
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
CID 58499365
N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzenesulfonamide
CID 58499439
2,4-dibromo-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58500077
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
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-[(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
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
N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-pyridin-4-yloxybenzenesulfonamide
CID 58499659
3,4-dichloro-N-[(1R)-1-[5-(3,4-dimethylphenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 24859106

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 58499838) is 4-(difluoromethoxy)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is CCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is MMRHXBSIIDHPLM-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19F3N4O4S/c1-3-26-17(23-24-19(26)30-15-6-4-13(20)5-7-15)12(2)25-31(27,28)16-10-8-14(9-11-16)29-18(21)22/h4-12,18,25H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
4-(difluoromethoxy)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 456.45 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 58499838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).