2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide

C24H22ClF3N2O2S — CID 130225287

IUPAC2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H22ClF3N2O2S/c25-22-11-10-20(24(26,27)28)14-23(22)33(31,32)29-21-12-13-30(16-21)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-11,14,21,29H,12-13,15-16H2/t21-/m1/s1
InChIKeyZSEZTPSFUOBEBU-OAQYLSRUSA-N
MW494.97 g/mol
LogP5.58
Rot. Bonds6

About 2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 130225287) has the molecular formula C24H22ClF3N2O2S and a molecular weight of 494.97 g/mol. Its IUPAC name is 2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID130225287
Molecular FormulaC24H22ClF3N2O2S
Molecular Weight494.97 g/mol
Exact Mass494.10
IUPAC Name2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H22ClF3N2O2S/c25-22-11-10-20(24(26,27)28)14-23(22)33(31,32)29-21-12-13-30(16-21)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-11,14,21,29H,12-13,15-16H2/t21-/m1/s1
InChIKeyZSEZTPSFUOBEBU-OAQYLSRUSA-N
XLogP5.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.97
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 118521515
2-chloro-N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 25042431
4-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]pyridine-3-sulfonamide
CID 130225238
N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 118521530
5-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]pyridine-2-sulfonamide
CID 130225240
N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
N-(1-benzylpyrrolidin-3-yl)-2-bromobenzenesulfonamide
CID 5147376
N-(1-benzylpyrrolidin-3-yl)-1-(3,4-dichlorophenyl)methanesulfonamide
CID 56581910
N-(1-benzylpyrrolidin-3-yl)naphthalene-1-sulfonamide
CID 3791981
N-[1-[(4-cyclopentyloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123163181
N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide
CID 130224703
N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130211571

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide (CID 130225287) is 2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZSEZTPSFUOBEBU-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22ClF3N2O2S/c25-22-11-10-20(24(26,27)28)14-23(22)33(31,32)29-21-12-13-30(16-21)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-11,14,21,29H,12-13,15-16H2/t21-/m1/s1.
What are the key properties of 2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 494.97 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 130225287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).