3-tert-butyl-N-[2-(3-methoxyphenyl)ethyl]-1-phenylpyrazole-4-sulfonamide

C22H27N3O3S — CID 42344985

IUPAC3-tert-butyl-N-[2-(3-methoxyphenyl)ethyl]-1-phenylpyrazole-4-sulfonamide
SMILESCOc1cccc(CCNS(=O)(=O)c2cn(-c3ccccc3)nc2C(C)(C)C)c1
InChIInChI=1S/C22H27N3O3S/c1-22(2,3)21-20(16-25(24-21)18-10-6-5-7-11-18)29(26,27)23-14-13-17-9-8-12-19(15-17)28-4/h5-12,15-16,23H,13-14H2,1-4H3
InChIKeyFIQDFPVZEHDSIF-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.70
Rot. Bonds7

About 3-tert-butyl-N-[2-(3-methoxyphenyl)ethyl]-1-phenylpyrazole-4-sulfonamide

3-tert-butyl-N-[2-(3-methoxyphenyl)ethyl]-1-phenylpyrazole-4-sulfonamide (PubChem CID 42344985) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-(3-methoxyphenyl)ethyl]-1-phenylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-(3-methoxyphenyl)ethyl]-1-phenylpyrazole-4-sulfonamide
PubChem CID42344985
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name3-tert-butyl-N-[2-(3-methoxyphenyl)ethyl]-1-phenylpyrazole-4-sulfonamide
SMILESCOc1cccc(CCNS(=O)(=O)c2cn(-c3ccccc3)nc2C(C)(C)C)c1
InChIInChI=1S/C22H27N3O3S/c1-22(2,3)21-20(16-25(24-21)18-10-6-5-7-11-18)29(26,27)23-14-13-17-9-8-12-19(15-17)28-4/h5-12,15-16,23H,13-14H2,1-4H3
InChIKeyFIQDFPVZEHDSIF-UHFFFAOYSA-N
XLogP3.70
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-phenylpyrazole-4-sulfonamide
CID 42283394
3-tert-butyl-N-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-sulfonamide
CID 42284776
N-[2-(3-methoxyphenyl)ethyl]-2,5-dimethylbenzenesulfonamide
CID 113098177
4-amino-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-sulfonamide
CID 107856245
5-(benzenesulfonyl)-2-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 25180257
3-tert-butyl-N-(2,5-dimethylphenyl)-1-phenylpyrazole-4-sulfonamide
CID 42284771
3-tert-butyl-N-naphthalen-1-yl-1-phenylpyrazole-4-sulfonamide
CID 42284757
3,4-dichloro-N-[2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 3731467
1-benzyl-3-tert-butyl-N-propylpyrazole-4-sulfonamide
CID 42284354
N-(4-bromo-2-methylphenyl)-3-tert-butyl-1-phenylpyrazole-4-sulfonamide
CID 42284781
5,6-dichloro-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-sulfonamide
CID 110295030
3-tert-butyl-N-(2,4-difluorophenyl)-1-phenylpyrazole-4-sulfonamide
CID 42344915

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-(3-methoxyphenyl)ethyl]-1-phenylpyrazole-4-sulfonamide?
The IUPAC name of 3-tert-butyl-N-[2-(3-methoxyphenyl)ethyl]-1-phenylpyrazole-4-sulfonamide (CID 42344985) is 3-tert-butyl-N-[2-(3-methoxyphenyl)ethyl]-1-phenylpyrazole-4-sulfonamide.
What is the SMILES notation for 3-tert-butyl-N-[2-(3-methoxyphenyl)ethyl]-1-phenylpyrazole-4-sulfonamide?
The canonical SMILES for 3-tert-butyl-N-[2-(3-methoxyphenyl)ethyl]-1-phenylpyrazole-4-sulfonamide is COc1cccc(CCNS(=O)(=O)c2cn(-c3ccccc3)nc2C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-N-[2-(3-methoxyphenyl)ethyl]-1-phenylpyrazole-4-sulfonamide?
The InChIKey is FIQDFPVZEHDSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-22(2,3)21-20(16-25(24-21)18-10-6-5-7-11-18)29(26,27)23-14-13-17-9-8-12-19(15-17)28-4/h5-12,15-16,23H,13-14H2,1-4H3.
What are the key properties of 3-tert-butyl-N-[2-(3-methoxyphenyl)ethyl]-1-phenylpyrazole-4-sulfonamide?
3-tert-butyl-N-[2-(3-methoxyphenyl)ethyl]-1-phenylpyrazole-4-sulfonamide has a molecular weight of 413.54 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-(3-methoxyphenyl)ethyl]-1-phenylpyrazole-4-sulfonamide is sourced from PubChem (CID 42344985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).