1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one

C27H33NO4S — CID 23046512

IUPAC1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H33NO4S/c1-26(2,3)22-16-19(17-23(25(22)30)27(4,5)6)12-13-24(29)20-14-15-28(18-20)33(31,32)21-10-8-7-9-11-21/h7-11,14-18,30H,12-13H2,1-6H3
InChIKeyAWUKCIKYMHGFPF-UHFFFAOYSA-N
MW467.63 g/mol
LogP5.84
Rot. Bonds6

About 1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one

1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one (PubChem CID 23046512) has the molecular formula C27H33NO4S and a molecular weight of 467.63 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
PubChem CID23046512
Molecular FormulaC27H33NO4S
Molecular Weight467.63 g/mol
Exact Mass467.21
IUPAC Name1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H33NO4S/c1-26(2,3)22-16-19(17-23(25(22)30)27(4,5)6)12-13-24(29)20-14-15-28(18-20)33(31,32)21-10-8-7-9-11-21/h7-11,14-18,30H,12-13H2,1-6H3
InChIKeyAWUKCIKYMHGFPF-UHFFFAOYSA-N
XLogP5.84
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one (CID 23046512) is 1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one is CC(C)(C)c1cc(CCC(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one?
The InChIKey is AWUKCIKYMHGFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4S/c1-26(2,3)22-16-19(17-23(25(22)30)27(4,5)6)12-13-24(29)20-14-15-28(18-20)33(31,32)21-10-8-7-9-11-21/h7-11,14-18,30H,12-13H2,1-6H3.
What are the key properties of 1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one?
1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one has a molecular weight of 467.63 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 23046512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).