N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide

C18H17ClFN3O4S — CID 39853526

IUPACN-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2nn(Cc3ccc(F)cc3)cc2Cl)c1
InChIInChI=1S/C18H17ClFN3O4S/c1-26-14-7-8-16(27-2)17(9-14)28(24,25)22-18-15(19)11-23(21-18)10-12-3-5-13(20)6-4-12/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyVTRFBEZQKFTHHN-UHFFFAOYSA-N
MW425.87 g/mol
LogP3.54
Rot. Bonds7

About N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide

N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 39853526) has the molecular formula C18H17ClFN3O4S and a molecular weight of 425.87 g/mol. Its IUPAC name is N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide
PubChem CID39853526
Molecular FormulaC18H17ClFN3O4S
Molecular Weight425.87 g/mol
Exact Mass425.06
IUPAC NameN-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2nn(Cc3ccc(F)cc3)cc2Cl)c1
InChIInChI=1S/C18H17ClFN3O4S/c1-26-14-7-8-16(27-2)17(9-14)28(24,25)22-18-15(19)11-23(21-18)10-12-3-5-13(20)6-4-12/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyVTRFBEZQKFTHHN-UHFFFAOYSA-N
XLogP3.54
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethoxybenzenesulfonamide
CID 22202052
N-(1-benzyl-4-chloropyrazol-3-yl)-2,4-difluorobenzenesulfonamide
CID 22207182
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethoxybenzamide
CID 19409221
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide
CID 22772152
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzenesulfonamide
CID 22205775
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide
CID 22206582
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 19409168
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19409123
2,5-dimethoxy-N-pyrimidin-2-ylbenzenesulfonamide
CID 19683567
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide
CID 22206577
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 16919890
N-(4-bromo-2-chlorophenyl)-2,5-dimethoxybenzenesulfonamide
CID 7938341

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide (CID 39853526) is N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)Nc2nn(Cc3ccc(F)cc3)cc2Cl)c1.
What is the InChIKey of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is VTRFBEZQKFTHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O4S/c1-26-14-7-8-16(27-2)17(9-14)28(24,25)22-18-15(19)11-23(21-18)10-12-3-5-13(20)6-4-12/h3-9,11H,10H2,1-2H3,(H,21,22).
What are the key properties of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide?
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 425.87 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 39853526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).