N-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

C21H25F3N2O3S — CID 20704127

IUPACN-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCC(O)(c1ccc(N(CCN2CCCC2)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C21H25F3N2O3S/c1-20(27,21(22,23)24)17-9-11-18(12-10-17)26(16-15-25-13-5-6-14-25)30(28,29)19-7-3-2-4-8-19/h2-4,7-12,27H,5-6,13-16H2,1H3
InChIKeyASNUSIKVDKPBLQ-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.75
Rot. Bonds7

About N-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

N-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (PubChem CID 20704127) has the molecular formula C21H25F3N2O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
PubChem CID20704127
Molecular FormulaC21H25F3N2O3S
Molecular Weight442.50 g/mol
Exact Mass442.15
IUPAC NameN-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCC(O)(c1ccc(N(CCN2CCCC2)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C21H25F3N2O3S/c1-20(27,21(22,23)24)17-9-11-18(12-10-17)26(16-15-25-13-5-6-14-25)30(28,29)19-7-3-2-4-8-19/h2-4,7-12,27H,5-6,13-16H2,1H3
InChIKeyASNUSIKVDKPBLQ-UHFFFAOYSA-N
XLogP3.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (CID 20704127) is N-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is CC(O)(c1ccc(N(CCN2CCCC2)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of N-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is ASNUSIKVDKPBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O3S/c1-20(27,21(22,23)24)17-9-11-18(12-10-17)26(16-15-25-13-5-6-14-25)30(28,29)19-7-3-2-4-8-19/h2-4,7-12,27H,5-6,13-16H2,1H3.
What are the key properties of N-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
N-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 442.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 20704127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).