N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide

C20H22ClN3O3S — CID 22201953

IUPACN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C20H22ClN3O3S/c1-4-27-18-9-11-19(12-10-18)28(25,26)23-20-14(2)22-24(15(20)3)13-16-5-7-17(21)8-6-16/h5-12,23H,4,13H2,1-3H3
InChIKeyPWVJPNXGNADXCJ-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.40
Rot. Bonds7

About N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide

N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide (PubChem CID 22201953) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide
PubChem CID22201953
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C20H22ClN3O3S/c1-4-27-18-9-11-19(12-10-18)28(25,26)23-20-14(2)22-24(15(20)3)13-16-5-7-17(21)8-6-16/h5-12,23H,4,13H2,1-3H3
InChIKeyPWVJPNXGNADXCJ-UHFFFAOYSA-N
XLogP4.40
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-chlorobenzenesulfonamide
CID 22202405
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide
CID 22201863
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 22203047
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide
CID 22202905
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22201978
1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-amine
CID 82294764
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzamide
CID 19337872
N-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)acetamide
CID 166208857
methyl 4-[(4-chlorophenyl)sulfonylamino]-1-ethyl-3-methylpyrazole-5-carboxylate
CID 42555751
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 22206327
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide
CID 22202423
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 22203838

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide (CID 22201953) is N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)cc1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide?
The InChIKey is PWVJPNXGNADXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-4-27-18-9-11-19(12-10-18)28(25,26)23-20-14(2)22-24(15(20)3)13-16-5-7-17(21)8-6-16/h5-12,23H,4,13H2,1-3H3.
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide?
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide has a molecular weight of 419.93 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 22201953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).