N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide

C21H25N3O3S — CID 22201863

IUPACN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cc1
InChIInChI=1S/C21H25N3O3S/c1-5-27-19-10-12-20(13-11-19)28(25,26)23-21-16(3)22-24(17(21)4)14-18-9-7-6-8-15(18)2/h6-13,23H,5,14H2,1-4H3
InChIKeyKZZRAKULOJVGKB-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.06
Rot. Bonds7

About N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide (PubChem CID 22201863) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide
PubChem CID22201863
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cc1
InChIInChI=1S/C21H25N3O3S/c1-5-27-19-10-12-20(13-11-19)28(25,26)23-21-16(3)22-24(17(21)4)14-18-9-7-6-8-15(18)2/h6-13,23H,5,14H2,1-4H3
InChIKeyKZZRAKULOJVGKB-UHFFFAOYSA-N
XLogP4.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide
CID 19577913
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide
CID 22201953
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]butane-1-sulfonamide
CID 22201892
4-ethoxy-N-[6-[(2-methylphenyl)methylamino]-3-pyridinyl]benzenesulfonamide
CID 113011637
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-chlorobenzenesulfonamide
CID 22202405
methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406622
4-ethoxy-N-(1-ethyl-3-methylpyrazol-4-yl)benzenesulfonamide
CID 22209222
1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17374948
N-(2-butylphenyl)-4-ethoxybenzenesulfonamide
CID 22774366
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanesulfonamide
CID 22206180
N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide
CID 22203801
4-ethoxy-N-[(1S)-1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 8762877

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide (CID 22201863) is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cc1.
What is the InChIKey of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide?
The InChIKey is KZZRAKULOJVGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-27-19-10-12-20(13-11-19)28(25,26)23-21-16(3)22-24(17(21)4)14-18-9-7-6-8-15(18)2/h6-13,23H,5,14H2,1-4H3.
What are the key properties of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide?
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide has a molecular weight of 399.52 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 22201863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).