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

C26H27N3O5S — CID 22203103

IUPACN-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3cccc(Oc4ccccc4)c3)c2C)c(OC)c1
InChIInChI=1S/C26H27N3O5S/c1-18-26(28-35(30,31)25-14-13-22(32-3)16-24(25)33-4)19(2)29(27-18)17-20-9-8-12-23(15-20)34-21-10-6-5-7-11-21/h5-16,28H,17H2,1-4H3
InChIKeyHHMGJEQSRICKOY-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.16
Rot. Bonds9

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

N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide (PubChem CID 22203103) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide
PubChem CID22203103
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3cccc(Oc4ccccc4)c3)c2C)c(OC)c1
InChIInChI=1S/C26H27N3O5S/c1-18-26(28-35(30,31)25-14-13-22(32-3)16-24(25)33-4)19(2)29(27-18)17-20-9-8-12-23(15-20)34-21-10-6-5-7-11-21/h5-16,28H,17H2,1-4H3
InChIKeyHHMGJEQSRICKOY-UHFFFAOYSA-N
XLogP5.16
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
CID 22206332
N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22203126
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206352
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-8-sulfonamide
CID 22206350
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 22206327
2,4-dimethoxy-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 22203631
1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19679493
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide
CID 22202423
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide
CID 22206344
1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea
CID 19679536
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide
CID 22208571
2,4-dimethoxy-N-(3-methylphenyl)benzenesulfonamide
CID 22773637

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide (CID 22203103) is N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3cccc(Oc4ccccc4)c3)c2C)c(OC)c1.
What is the InChIKey of N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide?
The InChIKey is HHMGJEQSRICKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-18-26(28-35(30,31)25-14-13-22(32-3)16-24(25)33-4)19(2)29(27-18)17-20-9-8-12-23(15-20)34-21-10-6-5-7-11-21/h5-16,28H,17H2,1-4H3.
What are the key properties of N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide?
N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide has a molecular weight of 493.59 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 22203103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).