2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

C22H26F2N2O3S — CID 71449644

IUPAC2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1cc(F)ccc1F
InChIInChI=1S/C22H26F2N2O3S/c23-17-8-9-20(24)22(14-17)30(27,28)25-18-10-11-26(15-18)12-13-29-21-7-3-5-16-4-1-2-6-19(16)21/h3,5,7-9,14,18,25H,1-2,4,6,10-13,15H2
InChIKeyQHVDRXNWAMTCNP-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.28
Rot. Bonds7

About 2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 71449644) has the molecular formula C22H26F2N2O3S and a molecular weight of 436.52 g/mol. Its IUPAC name is 2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID71449644
Molecular FormulaC22H26F2N2O3S
Molecular Weight436.52 g/mol
Exact Mass436.16
IUPAC Name2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1cc(F)ccc1F
InChIInChI=1S/C22H26F2N2O3S/c23-17-8-9-20(24)22(14-17)30(27,28)25-18-10-11-26(15-18)12-13-29-21-7-3-5-16-4-1-2-6-19(16)21/h3,5,7-9,14,18,25H,1-2,4,6,10-13,15H2
InChIKeyQHVDRXNWAMTCNP-UHFFFAOYSA-N
XLogP3.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
CID 71454999
4-fluoro-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzenesulfonamide
CID 127025243
3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71449643
4-fluoro-N-[[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide
CID 71449641
2,5-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71453280
3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
CID 71455000
3,4-difluoro-N-[1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71455001
4-fluoro-N-[(3R)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71455002
4-fluoro-N-[1-(2-phenoxyethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 71456782
4-fluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71456783
4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71456784
4-fluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71458626

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (CID 71449644) is 2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is O=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is QHVDRXNWAMTCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3S/c23-17-8-9-20(24)22(14-17)30(27,28)25-18-10-11-26(15-18)12-13-29-21-7-3-5-16-4-1-2-6-19(16)21/h3,5,7-9,14,18,25H,1-2,4,6,10-13,15H2.
What are the key properties of 2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 436.52 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 71449644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).