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

C22H25F3N2O3S — CID 118521530

IUPACN-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(OC3CC3)cc2)C1
InChIInChI=1S/C22H25F3N2O3S/c1-15-2-5-17(22(23,24)25)12-21(15)31(28,29)26-18-10-11-27(14-18)13-16-3-6-19(7-4-16)30-20-8-9-20/h2-7,12,18,20,26H,8-11,13-14H2,1H3/t18-/m1/s1
InChIKeyQUAGKXQUSMJFAP-GOSISDBHSA-N
MW454.51 g/mol
LogP4.11
Rot. Bonds7

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

N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 118521530) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide
PubChem CID118521530
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC NameN-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(OC3CC3)cc2)C1
InChIInChI=1S/C22H25F3N2O3S/c1-15-2-5-17(22(23,24)25)12-21(15)31(28,29)26-18-10-11-27(14-18)13-16-3-6-19(7-4-16)30-20-8-9-20/h2-7,12,18,20,26H,8-11,13-14H2,1H3/t18-/m1/s1
InChIKeyQUAGKXQUSMJFAP-GOSISDBHSA-N
XLogP4.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide (CID 118521530) is N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide is Cc1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(OC3CC3)cc2)C1.
What is the InChIKey of N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QUAGKXQUSMJFAP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25F3N2O3S/c1-15-2-5-17(22(23,24)25)12-21(15)31(28,29)26-18-10-11-27(14-18)13-16-3-6-19(7-4-16)30-20-8-9-20/h2-7,12,18,20,26H,8-11,13-14H2,1H3/t18-/m1/s1.
What are the key properties of N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide?
N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 454.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118521530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).