N-[(3R,4S)-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide

C21H25F3N2O2S — CID 11647576

IUPACN-[(3R,4S)-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H25F3N2O2S/c1-14(2)29(27,28)25-20-13-26(3)12-19(20)16-9-7-15(8-10-16)17-5-4-6-18(11-17)21(22,23)24/h4-11,14,19-20,25H,12-13H2,1-3H3/t19-,20+/m1/s1
InChIKeyNEXVKNHJGXACAF-UXHICEINSA-N
MW426.50 g/mol
LogP4.10
Rot. Bonds5

About N-[(3R,4S)-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide

N-[(3R,4S)-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide (PubChem CID 11647576) has the molecular formula C21H25F3N2O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[(3R,4S)-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide
PubChem CID11647576
Molecular FormulaC21H25F3N2O2S
Molecular Weight426.50 g/mol
Exact Mass426.16
IUPAC NameN-[(3R,4S)-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H25F3N2O2S/c1-14(2)29(27,28)25-20-13-26(3)12-19(20)16-9-7-15(8-10-16)17-5-4-6-18(11-17)21(22,23)24/h4-11,14,19-20,25H,12-13H2,1-3H3/t19-,20+/m1/s1
InChIKeyNEXVKNHJGXACAF-UXHICEINSA-N
XLogP4.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3R,4S)-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide (CID 11647576) is N-[(3R,4S)-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3R,4S)-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[(3R,4S)-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide?
The InChIKey is NEXVKNHJGXACAF-UXHICEINSA-N. The full InChI is InChI=1S/C21H25F3N2O2S/c1-14(2)29(27,28)25-20-13-26(3)12-19(20)16-9-7-15(8-10-16)17-5-4-6-18(11-17)21(22,23)24/h4-11,14,19-20,25H,12-13H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of N-[(3R,4S)-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide?
N-[(3R,4S)-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide has a molecular weight of 426.50 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-methyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 11647576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).