N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide

C27H26F3NO4S — CID 22042636

IUPACN-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C27H26F3NO4S/c1-20(2)19-31(36(33,34)25-7-5-4-6-8-25)23-13-11-22(12-14-23)26(32,27(28,29)30)18-17-21-9-15-24(35-3)16-10-21/h4-16,20,32H,19H2,1-3H3
InChIKeySPBPFJHZPFDYNQ-UHFFFAOYSA-N
MW517.57 g/mol
LogP5.35
Rot. Bonds7

About N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide

N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide (PubChem CID 22042636) has the molecular formula C27H26F3NO4S and a molecular weight of 517.57 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide
PubChem CID22042636
Molecular FormulaC27H26F3NO4S
Molecular Weight517.57 g/mol
Exact Mass517.15
IUPAC NameN-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C27H26F3NO4S/c1-20(2)19-31(36(33,34)25-7-5-4-6-8-25)23-13-11-22(12-14-23)26(32,27(28,29)30)18-17-21-9-15-24(35-3)16-10-21/h4-16,20,32H,19H2,1-3H3
InChIKeySPBPFJHZPFDYNQ-UHFFFAOYSA-N
XLogP5.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide (CID 22042636) is N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide is COc1ccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1.
What is the InChIKey of N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide?
The InChIKey is SPBPFJHZPFDYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4S/c1-20(2)19-31(36(33,34)25-7-5-4-6-8-25)23-13-11-22(12-14-23)26(32,27(28,29)30)18-17-21-9-15-24(35-3)16-10-21/h4-16,20,32H,19H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide?
N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide has a molecular weight of 517.57 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22042636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).