2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide

C22H27N3O2S — CID 18269364

IUPAC2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCc2cnn(-c3ccccc3)c2)c(C)c1C
InChIInChI=1S/C22H27N3O2S/c1-15-16(2)18(4)22(19(5)17(15)3)28(26,27)24-12-11-20-13-23-25(14-20)21-9-7-6-8-10-21/h6-10,13-14,24H,11-12H2,1-5H3
InChIKeyGXDMMHJRVVIUJS-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.94
Rot. Bonds6

About 2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide

2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide (PubChem CID 18269364) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide
PubChem CID18269364
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCc2cnn(-c3ccccc3)c2)c(C)c1C
InChIInChI=1S/C22H27N3O2S/c1-15-16(2)18(4)22(19(5)17(15)3)28(26,27)24-12-11-20-13-23-25(14-20)21-9-7-6-8-10-21/h6-10,13-14,24H,11-12H2,1-5H3
InChIKeyGXDMMHJRVVIUJS-UHFFFAOYSA-N
XLogP3.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-sulfonamide
CID 18148720
4-[2-[bis(3-methylbutyl)sulfamoylamino]ethyl]-1-phenylpyrazole
CID 55989026
3-chloro-4-cyano-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 55903921
2,3,4,5,6-pentamethyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 3838924
1-phenyl-4-propylpyrazole
CID 12902534
2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]propan-1-amine
CID 60760084
N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 47235671
2-methyl-5-(methylsulfamoyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 55504805
3-(benzylsulfamoyl)-4-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 55505346
N-[(1-phenylpyrazol-4-yl)methyl]propane-1-sulfonamide
CID 61383755
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
2,2-diphenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606743

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide (CID 18269364) is 2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)NCCc2cnn(-c3ccccc3)c2)c(C)c1C.
What is the InChIKey of 2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide?
The InChIKey is GXDMMHJRVVIUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15-16(2)18(4)22(19(5)17(15)3)28(26,27)24-12-11-20-13-23-25(14-20)21-9-7-6-8-10-21/h6-10,13-14,24H,11-12H2,1-5H3.
What are the key properties of 2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide?
2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide has a molecular weight of 397.54 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 18269364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).