4-[(4-propan-2-ylanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C22H28N4O2S — CID 58561392

IUPAC4-[(4-propan-2-ylanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CNc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H28N4O2S/c1-15(2)19-8-10-20(11-9-19)23-14-18-6-12-21(13-7-18)29(27,28)25-22-16(3)24-26(5)17(22)4/h6-13,15,23,25H,14H2,1-5H3
InChIKeyVRXYUSDGVXZTAN-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.57
Rot. Bonds7

About 4-[(4-propan-2-ylanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-[(4-propan-2-ylanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561392) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-[(4-propan-2-ylanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-propan-2-ylanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561392
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name4-[(4-propan-2-ylanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CNc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H28N4O2S/c1-15(2)19-8-10-20(11-9-19)23-14-18-6-12-21(13-7-18)29(27,28)25-22-16(3)24-26(5)17(22)4/h6-13,15,23,25H,14H2,1-5H3
InChIKeyVRXYUSDGVXZTAN-UHFFFAOYSA-N
XLogP4.57
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-ylanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[(4-propan-2-ylanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561392) is 4-[(4-propan-2-ylanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(4-propan-2-ylanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[(4-propan-2-ylanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CNc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 4-[(4-propan-2-ylanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is VRXYUSDGVXZTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-15(2)19-8-10-20(11-9-19)23-14-18-6-12-21(13-7-18)29(27,28)25-22-16(3)24-26(5)17(22)4/h6-13,15,23,25H,14H2,1-5H3.
What are the key properties of 4-[(4-propan-2-ylanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-[(4-propan-2-ylanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 412.56 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-ylanilino)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).