N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide

C17H16ClFN4O4S — CID 22772152

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)c(OC)c1
InChIInChI=1S/C17H16ClFN4O4S/c1-26-13-5-6-16(15(8-13)27-2)28(24,25)22-17-20-10-23(21-17)9-11-3-4-12(19)7-14(11)18/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKeyGOAGIGGQYRGRBD-UHFFFAOYSA-N
MW426.86 g/mol
LogP2.94
Rot. Bonds7

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide (PubChem CID 22772152) has the molecular formula C17H16ClFN4O4S and a molecular weight of 426.86 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide
PubChem CID22772152
Molecular FormulaC17H16ClFN4O4S
Molecular Weight426.86 g/mol
Exact Mass426.06
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)c(OC)c1
InChIInChI=1S/C17H16ClFN4O4S/c1-26-13-5-6-16(15(8-13)27-2)28(24,25)22-17-20-10-23(21-17)9-11-3-4-12(19)7-14(11)18/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKeyGOAGIGGQYRGRBD-UHFFFAOYSA-N
XLogP2.94
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzenesulfonamide
CID 22205775
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide
CID 39853526
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzamide
CID 19403011
2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22205592
N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 3829600
2,4-dimethoxy-N-[5-(propylamino)-2-pyridinyl]benzenesulfonamide
CID 113023515
2,4-difluoro-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772240
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzamide
CID 4867176
5-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide
CID 22772042
N-(6-bromo-3-pyridinyl)-2,4-dimethoxybenzenesulfonamide
CID 110605160
N-(4-chloro-2-pyridinyl)-2,4-dimethoxybenzenesulfonamide
CID 104821777
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,4-difluorobenzenesulfonamide
CID 22207089

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide (CID 22772152) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)c(OC)c1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide?
The InChIKey is GOAGIGGQYRGRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O4S/c1-26-13-5-6-16(15(8-13)27-2)28(24,25)22-17-20-10-23(21-17)9-11-3-4-12(19)7-14(11)18/h3-8,10H,9H2,1-2H3,(H,21,22).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide has a molecular weight of 426.86 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 22772152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).