N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(3-hydroxypropyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide

C22H23F3N2O4S — CID 70691622

IUPACN-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(3-hydroxypropyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide
SMILESCN(c1ccc(C(O)(c2cccn2CCCO)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23F3N2O4S/c1-26(32(30,31)19-7-3-2-4-8-19)18-12-10-17(11-13-18)21(29,22(23,24)25)20-9-5-14-27(20)15-6-16-28/h2-5,7-14,28-29H,6,15-16H2,1H3
InChIKeyFAKBYUTWBKNYMF-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.49
Rot. Bonds8

About N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(3-hydroxypropyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide

N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(3-hydroxypropyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide (PubChem CID 70691622) has the molecular formula C22H23F3N2O4S and a molecular weight of 468.50 g/mol. Its IUPAC name is N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(3-hydroxypropyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(3-hydroxypropyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide
PubChem CID70691622
Molecular FormulaC22H23F3N2O4S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC NameN-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(3-hydroxypropyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide
SMILESCN(c1ccc(C(O)(c2cccn2CCCO)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23F3N2O4S/c1-26(32(30,31)19-7-3-2-4-8-19)18-12-10-17(11-13-18)21(29,22(23,24)25)20-9-5-14-27(20)15-6-16-28/h2-5,7-14,28-29H,6,15-16H2,1H3
InChIKeyFAKBYUTWBKNYMF-UHFFFAOYSA-N
XLogP3.49
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(3-hydroxypropyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(3-hydroxypropyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide (CID 70691622) is N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(3-hydroxypropyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(3-hydroxypropyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(3-hydroxypropyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide is CN(c1ccc(C(O)(c2cccn2CCCO)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(3-hydroxypropyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
The InChIKey is FAKBYUTWBKNYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4S/c1-26(32(30,31)19-7-3-2-4-8-19)18-12-10-17(11-13-18)21(29,22(23,24)25)20-9-5-14-27(20)15-6-16-28/h2-5,7-14,28-29H,6,15-16H2,1H3.
What are the key properties of N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(3-hydroxypropyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide?
N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(3-hydroxypropyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide has a molecular weight of 468.50 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[1-(3-hydroxypropyl)pyrrol-2-yl]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 70691622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).