5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide

C22H20ClFN4O3S — CID 58499522

IUPAC5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide
SMILESCCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc2c(Cl)cccc2c1
InChIInChI=1S/C22H20ClFN4O3S/c1-3-28-21(25-26-22(28)31-17-9-7-16(24)8-10-17)14(2)27-32(29,30)18-11-12-19-15(13-18)5-4-6-20(19)23/h4-14,27H,3H2,1-2H3/t14-/m1/s1
InChIKeyZJTQGSBIQRKZAN-CQSZACIVSA-N
MW474.95 g/mol
LogP5.08
Rot. Bonds7

About 5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide

5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide (PubChem CID 58499522) has the molecular formula C22H20ClFN4O3S and a molecular weight of 474.95 g/mol. Its IUPAC name is 5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide
PubChem CID58499522
Molecular FormulaC22H20ClFN4O3S
Molecular Weight474.95 g/mol
Exact Mass474.09
IUPAC Name5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide
SMILESCCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc2c(Cl)cccc2c1
InChIInChI=1S/C22H20ClFN4O3S/c1-3-28-21(25-26-22(28)31-17-9-7-16(24)8-10-17)14(2)27-32(29,30)18-11-12-19-15(13-18)5-4-6-20(19)23/h4-14,27H,3H2,1-2H3/t14-/m1/s1
InChIKeyZJTQGSBIQRKZAN-CQSZACIVSA-N
XLogP5.08
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.95
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
4-(difluoromethoxy)-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499838
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499764
5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide
CID 58499537
N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide
CID 76805532
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-[(2,6-dimethyl-4-pyridinyl)oxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499734
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-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499905
3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 24859244

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide (CID 58499522) is 5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide is CCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc2c(Cl)cccc2c1.
What is the InChIKey of 5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide?
The InChIKey is ZJTQGSBIQRKZAN-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20ClFN4O3S/c1-3-28-21(25-26-22(28)31-17-9-7-16(24)8-10-17)14(2)27-32(29,30)18-11-12-19-15(13-18)5-4-6-20(19)23/h4-14,27H,3H2,1-2H3/t14-/m1/s1.
What are the key properties of 5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide?
5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide has a molecular weight of 474.95 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 58499522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).