5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide

C18H18ClFN4O3S — CID 53090435

IUPAC5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)NCCc1n[nH]c(Cc2cccc(F)c2)n1
InChIInChI=1S/C18H18ClFN4O3S/c1-27-15-6-5-13(19)11-16(15)28(25,26)21-8-7-17-22-18(24-23-17)10-12-3-2-4-14(20)9-12/h2-6,9,11,21H,7-8,10H2,1H3,(H,22,23,24)
InChIKeyXSMGAVZQMJOFJC-UHFFFAOYSA-N
MW424.89 g/mol
LogP2.72
Rot. Bonds8

About 5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide

5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide (PubChem CID 53090435) has the molecular formula C18H18ClFN4O3S and a molecular weight of 424.89 g/mol. Its IUPAC name is 5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide
PubChem CID53090435
Molecular FormulaC18H18ClFN4O3S
Molecular Weight424.89 g/mol
Exact Mass424.08
IUPAC Name5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)NCCc1n[nH]c(Cc2cccc(F)c2)n1
InChIInChI=1S/C18H18ClFN4O3S/c1-27-15-6-5-13(19)11-16(15)28(25,26)21-8-7-17-22-18(24-23-17)10-12-3-2-4-14(20)9-12/h2-6,9,11,21H,7-8,10H2,1H3,(H,22,23,24)
InChIKeyXSMGAVZQMJOFJC-UHFFFAOYSA-N
XLogP2.72
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090469
4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090444
4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090454
3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090497
N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
CID 53090390
3,4-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090476
2,4,5-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53008628
5-(benzenesulfonyl)-N-[2-(3-fluorophenyl)ethyl]-2-methoxybenzenesulfonamide
CID 57430151
5-chloro-N-[(3-chlorophenyl)methyl]-2-methoxybenzenesulfonamide
CID 25045685
N-[2-(3-chlorophenyl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 113098413
5-chloro-2-methoxy-N-propylbenzenesulfonamide
CID 2234484
5-chloro-N-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-methoxybenzenesulfonamide
CID 113103026

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide (CID 53090435) is 5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)NCCc1n[nH]c(Cc2cccc(F)c2)n1.
What is the InChIKey of 5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide?
The InChIKey is XSMGAVZQMJOFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O3S/c1-27-15-6-5-13(19)11-16(15)28(25,26)21-8-7-17-22-18(24-23-17)10-12-3-2-4-14(20)9-12/h2-6,9,11,21H,7-8,10H2,1H3,(H,22,23,24).
What are the key properties of 5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide?
5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide has a molecular weight of 424.89 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 53090435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).