N-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C24H27F6NO3S — CID 162366533

IUPACN-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCC(C)c1cc(/C=C/CCO)cc(C(C)C)c1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H27F6NO3S/c1-14(2)20-9-16(7-5-6-8-32)10-21(15(3)4)22(20)31-35(33,34)19-12-17(23(25,26)27)11-18(13-19)24(28,29)30/h5,7,9-15,31-32H,6,8H2,1-4H3/b7-5+
InChIKeyTXIAIXPZCZNKPQ-FNORWQNLSA-N
MW523.54 g/mol
LogP7.17
Rot. Bonds8

About N-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 162366533) has the molecular formula C24H27F6NO3S and a molecular weight of 523.54 g/mol. Its IUPAC name is N-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID162366533
Molecular FormulaC24H27F6NO3S
Molecular Weight523.54 g/mol
Exact Mass523.16
IUPAC NameN-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCC(C)c1cc(/C=C/CCO)cc(C(C)C)c1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H27F6NO3S/c1-14(2)20-9-16(7-5-6-8-32)10-21(15(3)4)22(20)31-35(33,34)19-12-17(23(25,26)27)11-18(13-19)24(28,29)30/h5,7,9-15,31-32H,6,8H2,1-4H3/b7-5+
InChIKeyTXIAIXPZCZNKPQ-FNORWQNLSA-N
XLogP7.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 162366533) is N-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is CC(C)c1cc(/C=C/CCO)cc(C(C)C)c1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is TXIAIXPZCZNKPQ-FNORWQNLSA-N. The full InChI is InChI=1S/C24H27F6NO3S/c1-14(2)20-9-16(7-5-6-8-32)10-21(15(3)4)22(20)31-35(33,34)19-12-17(23(25,26)27)11-18(13-19)24(28,29)30/h5,7,9-15,31-32H,6,8H2,1-4H3/b7-5+.
What are the key properties of N-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 523.54 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-4-hydroxybut-1-enyl]-2,6-di(propan-2-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162366533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).