4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide

C17H24N2O2S — CID 672067

IUPAC4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C17H24N2O2S/c1-13-6-9-15(19(13)5)12-18-22(20,21)16-10-7-14(8-11-16)17(2,3)4/h6-11,18H,12H2,1-5H3
InChIKeyVXWKOMIBRFHDJH-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.11
Rot. Bonds4

About 4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide

4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide (PubChem CID 672067) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide
PubChem CID672067
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C17H24N2O2S/c1-13-6-9-15(19(13)5)12-18-22(20,21)16-10-7-14(8-11-16)17(2,3)4/h6-11,18H,12H2,1-5H3
InChIKeyVXWKOMIBRFHDJH-UHFFFAOYSA-N
XLogP3.11
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide (CID 672067) is 4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide is Cc1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C.
What is the InChIKey of 4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide?
The InChIKey is VXWKOMIBRFHDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-13-6-9-15(19(13)5)12-18-22(20,21)16-10-7-14(8-11-16)17(2,3)4/h6-11,18H,12H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide?
4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide has a molecular weight of 320.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 672067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).