4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide

C21H25N3O2S — CID 22202090

IUPAC4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)Nc2ccn(Cc3ccccc3C)n2)cc1
InChIInChI=1S/C21H25N3O2S/c1-4-16(2)18-9-11-20(12-10-18)27(25,26)23-21-13-14-24(22-21)15-19-8-6-5-7-17(19)3/h5-14,16H,4,15H2,1-3H3,(H,22,23)
InChIKeyOCCJALSIMRHTHN-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.55
Rot. Bonds7

About 4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide

4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide (PubChem CID 22202090) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide
PubChem CID22202090
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)Nc2ccn(Cc3ccccc3C)n2)cc1
InChIInChI=1S/C21H25N3O2S/c1-4-16(2)18-9-11-20(12-10-18)27(25,26)23-21-13-14-24(22-21)15-19-8-6-5-7-17(19)3/h5-14,16H,4,15H2,1-3H3,(H,22,23)
InChIKeyOCCJALSIMRHTHN-UHFFFAOYSA-N
XLogP4.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 19578079
N-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide
CID 22202106
3,4-dimethoxy-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22202096
1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19677241
2,4-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22202093
2-methoxy-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]butane-1-sulfonamide
CID 166266068
5-bromo-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide
CID 4770409
4-ethyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 22206833
4-butan-2-yl-N-(2-ethyl-6-methylphenyl)benzenesulfonamide
CID 22773751
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22203582
2,5-difluoro-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 17376579
4-[(2R)-butan-2-yl]-N-(2,6-dimethylphenyl)benzenesulfonamide
CID 8504699

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide (CID 22202090) is 4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide is CCC(C)c1ccc(S(=O)(=O)Nc2ccn(Cc3ccccc3C)n2)cc1.
What is the InChIKey of 4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The InChIKey is OCCJALSIMRHTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-4-16(2)18-9-11-20(12-10-18)27(25,26)23-21-13-14-24(22-21)15-19-8-6-5-7-17(19)3/h5-14,16H,4,15H2,1-3H3,(H,22,23).
What are the key properties of 4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide has a molecular weight of 383.52 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 22202090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).