2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide

C20H22ClF3N2O4S — CID 25042431

IUPAC2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(Cc2cccc(OCCO)c2)C1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H22ClF3N2O4S/c21-18-5-4-15(20(22,23)24)11-19(18)31(28,29)25-16-6-7-26(13-16)12-14-2-1-3-17(10-14)30-9-8-27/h1-5,10-11,16,25,27H,6-9,12-13H2/t16-/m0/s1
InChIKeyXQBIBJFXFCEENT-INIZCTEOSA-N
MW478.92 g/mol
LogP3.28
Rot. Bonds8

About 2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 25042431) has the molecular formula C20H22ClF3N2O4S and a molecular weight of 478.92 g/mol. Its IUPAC name is 2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID25042431
Molecular FormulaC20H22ClF3N2O4S
Molecular Weight478.92 g/mol
Exact Mass478.09
IUPAC Name2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(Cc2cccc(OCCO)c2)C1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H22ClF3N2O4S/c21-18-5-4-15(20(22,23)24)11-19(18)31(28,29)25-16-6-7-26(13-16)12-14-2-1-3-17(10-14)30-9-8-27/h1-5,10-11,16,25,27H,6-9,12-13H2/t16-/m0/s1
InChIKeyXQBIBJFXFCEENT-INIZCTEOSA-N
XLogP3.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 130225287
N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25035195
2,5-dichloro-N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzenesulfonamide
CID 25045018
N-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 25042421
N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 118521530
N-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25046055
3,4-dichloro-N-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
CID 25042420
N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25040869
N-[1-[(4-cyclopentyloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123163181
N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 118521515
N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130211571
4-chloro-N-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]benzenesulfonamide
CID 25037622

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide (CID 25042431) is 2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(N[C@H]1CCN(Cc2cccc(OCCO)c2)C1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XQBIBJFXFCEENT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22ClF3N2O4S/c21-18-5-4-15(20(22,23)24)11-19(18)31(28,29)25-16-6-7-26(13-16)12-14-2-1-3-17(10-14)30-9-8-27/h1-5,10-11,16,25,27H,6-9,12-13H2/t16-/m0/s1.
What are the key properties of 2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 478.92 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25042431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).