(3S,4R)-1-[4-(difluoromethoxy)phenyl]sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine

C16H24F2N2O3S — CID 70722908

IUPAC(3S,4R)-1-[4-(difluoromethoxy)phenyl]sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine
SMILESCCC[C@@H]1CN(S(=O)(=O)c2ccc(OC(F)F)cc2)C[C@H]1N(C)C
InChIInChI=1S/C16H24F2N2O3S/c1-4-5-12-10-20(11-15(12)19(2)3)24(21,22)14-8-6-13(7-9-14)23-16(17)18/h6-9,12,15-16H,4-5,10-11H2,1-3H3/t12-,15-/m1/s1
InChIKeyRWLREMIHLBDEMZ-IUODEOHRSA-N
MW362.44 g/mol
LogP2.64
Rot. Bonds7

About (3S,4R)-1-[4-(difluoromethoxy)phenyl]sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine

(3S,4R)-1-[4-(difluoromethoxy)phenyl]sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine (PubChem CID 70722908) has the molecular formula C16H24F2N2O3S and a molecular weight of 362.44 g/mol. Its IUPAC name is (3S,4R)-1-[4-(difluoromethoxy)phenyl]sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[4-(difluoromethoxy)phenyl]sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine
PubChem CID70722908
Molecular FormulaC16H24F2N2O3S
Molecular Weight362.44 g/mol
Exact Mass362.15
IUPAC Name(3S,4R)-1-[4-(difluoromethoxy)phenyl]sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine
SMILESCCC[C@@H]1CN(S(=O)(=O)c2ccc(OC(F)F)cc2)C[C@H]1N(C)C
InChIInChI=1S/C16H24F2N2O3S/c1-4-5-12-10-20(11-15(12)19(2)3)24(21,22)14-8-6-13(7-9-14)23-16(17)18/h6-9,12,15-16H,4-5,10-11H2,1-3H3/t12-,15-/m1/s1
InChIKeyRWLREMIHLBDEMZ-IUODEOHRSA-N
XLogP2.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[4-(difluoromethoxy)phenyl]sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[4-(difluoromethoxy)phenyl]sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine (CID 70722908) is (3S,4R)-1-[4-(difluoromethoxy)phenyl]sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[4-(difluoromethoxy)phenyl]sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[4-(difluoromethoxy)phenyl]sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine is CCC[C@@H]1CN(S(=O)(=O)c2ccc(OC(F)F)cc2)C[C@H]1N(C)C.
What is the InChIKey of (3S,4R)-1-[4-(difluoromethoxy)phenyl]sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine?
The InChIKey is RWLREMIHLBDEMZ-IUODEOHRSA-N. The full InChI is InChI=1S/C16H24F2N2O3S/c1-4-5-12-10-20(11-15(12)19(2)3)24(21,22)14-8-6-13(7-9-14)23-16(17)18/h6-9,12,15-16H,4-5,10-11H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of (3S,4R)-1-[4-(difluoromethoxy)phenyl]sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine?
(3S,4R)-1-[4-(difluoromethoxy)phenyl]sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine has a molecular weight of 362.44 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[4-(difluoromethoxy)phenyl]sulfonyl-N,N-dimethyl-4-propylpyrrolidin-3-amine is sourced from PubChem (CID 70722908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).