N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide

C18H19Cl2N5O3S — CID 76805532

IUPACN-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide
SMILESCCn1c(Oc2cccc(N)c2)nnc1C(C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2N5O3S/c1-3-25-17(22-23-18(25)28-13-6-4-5-12(21)9-13)11(2)24-29(26,27)14-7-8-15(19)16(20)10-14/h4-11,24H,3,21H2,1-2H3
InChIKeyGTHUPESAJNWKMP-UHFFFAOYSA-N
MW456.36 g/mol
LogP4.02
Rot. Bonds7

About N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide

N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide (PubChem CID 76805532) has the molecular formula C18H19Cl2N5O3S and a molecular weight of 456.36 g/mol. Its IUPAC name is N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide
PubChem CID76805532
Molecular FormulaC18H19Cl2N5O3S
Molecular Weight456.36 g/mol
Exact Mass455.06
IUPAC NameN-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide
SMILESCCn1c(Oc2cccc(N)c2)nnc1C(C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2N5O3S/c1-3-25-17(22-23-18(25)28-13-6-4-5-12(21)9-13)11(2)24-29(26,27)14-7-8-15(19)16(20)10-14/h4-11,24H,3,21H2,1-2H3
InChIKeyGTHUPESAJNWKMP-UHFFFAOYSA-N
XLogP4.02
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[5-[3-(dimethylamino)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499939
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-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499764
3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 24859244
3,4-dichloro-N-[(1R)-1-[5-[4-(dimethylamino)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499711
3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499882
3,4-dichloro-N-[(1R)-1-[5-[(4,6-dimethyl-2-pyridinyl)oxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499713
3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499898
5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide
CID 58499522
3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499715

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide?
The IUPAC name of N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide (CID 76805532) is N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide?
The canonical SMILES for N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide is CCn1c(Oc2cccc(N)c2)nnc1C(C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide?
The InChIKey is GTHUPESAJNWKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5O3S/c1-3-25-17(22-23-18(25)28-13-6-4-5-12(21)9-13)11(2)24-29(26,27)14-7-8-15(19)16(20)10-14/h4-11,24H,3,21H2,1-2H3.
What are the key properties of N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide?
N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide has a molecular weight of 456.36 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 76805532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).