2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

C10H9Cl2FN4O2S — CID 103270127

IUPAC2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Cl)c(F)c1Cl)c1ncn[nH]1
InChIInChI=1S/C10H9Cl2FN4O2S/c1-5(10-14-4-15-16-10)17-20(18,19)7-3-2-6(11)9(13)8(7)12/h2-5,17H,1H3,(H,14,15,16)
InChIKeyYPLRVDOSQZQMFY-UHFFFAOYSA-N
MW339.18 g/mol
LogP2.29
Rot. Bonds4

About 2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 103270127) has the molecular formula C10H9Cl2FN4O2S and a molecular weight of 339.18 g/mol. Its IUPAC name is 2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID103270127
Molecular FormulaC10H9Cl2FN4O2S
Molecular Weight339.18 g/mol
Exact Mass337.98
IUPAC Name2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Cl)c(F)c1Cl)c1ncn[nH]1
InChIInChI=1S/C10H9Cl2FN4O2S/c1-5(10-14-4-15-16-10)17-20(18,19)7-3-2-6(11)9(13)8(7)12/h2-5,17H,1H3,(H,14,15,16)
InChIKeyYPLRVDOSQZQMFY-UHFFFAOYSA-N
XLogP2.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281132
2-chloro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283886
3-(aminomethyl)-4-chloro-5-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283923
4-chloro-2-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103943283
N-(1-amino-3-methylbutan-2-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103089053
4-fluoro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282289
2-amino-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281114
2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283949
4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103885398
N-[(2R)-1-aminopropan-2-yl]-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride
CID 120712872
4-(ethylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283457
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]naphthalene-1-sulfonamide
CID 103885404

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 103270127) is 2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(Cl)c(F)c1Cl)c1ncn[nH]1.
What is the InChIKey of 2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is YPLRVDOSQZQMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2FN4O2S/c1-5(10-14-4-15-16-10)17-20(18,19)7-3-2-6(11)9(13)8(7)12/h2-5,17H,1H3,(H,14,15,16).
What are the key properties of 2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 339.18 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 103270127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).