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

C21H24ClF3N2O3S — CID 118521616

IUPAC3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)Oc1ccc(CN2CC[C@@H](NS(=O)(=O)c3cc(Cl)cc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C21H24ClF3N2O3S/c1-14(2)30-19-5-3-15(4-6-19)12-27-8-7-18(13-27)26-31(28,29)20-10-16(21(23,24)25)9-17(22)11-20/h3-6,9-11,14,18,26H,7-8,12-13H2,1-2H3/t18-/m1/s1
InChIKeyDFYMGSXBMLKODC-GOSISDBHSA-N
MW476.95 g/mol
LogP4.70
Rot. Bonds7

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

3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 118521616) has the molecular formula C21H24ClF3N2O3S and a molecular weight of 476.95 g/mol. Its IUPAC name is 3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID118521616
Molecular FormulaC21H24ClF3N2O3S
Molecular Weight476.95 g/mol
Exact Mass476.11
IUPAC Name3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)Oc1ccc(CN2CC[C@@H](NS(=O)(=O)c3cc(Cl)cc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C21H24ClF3N2O3S/c1-14(2)30-19-5-3-15(4-6-19)12-27-8-7-18(13-27)26-31(28,29)20-10-16(21(23,24)25)9-17(22)11-20/h3-6,9-11,14,18,26H,7-8,12-13H2,1-2H3/t18-/m1/s1
InChIKeyDFYMGSXBMLKODC-GOSISDBHSA-N
XLogP4.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.95
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide (CID 118521616) is 3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide is CC(C)Oc1ccc(CN2CC[C@@H](NS(=O)(=O)c3cc(Cl)cc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of 3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DFYMGSXBMLKODC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24ClF3N2O3S/c1-14(2)30-19-5-3-15(4-6-19)12-27-8-7-18(13-27)26-31(28,29)20-10-16(21(23,24)25)9-17(22)11-20/h3-6,9-11,14,18,26H,7-8,12-13H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide?
3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 476.95 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118521616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).