(3R,4S)-3-amino-N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3,4-dimethylpyrrolidine-1-sulfonamide

C10H22F2N4O2S — CID 155056217

IUPAC(3R,4S)-3-amino-N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3,4-dimethylpyrrolidine-1-sulfonamide
SMILESC[C@H]1CN(S(=O)(=O)N(CCN)CC(F)F)C[C@]1(C)N
InChIInChI=1S/C10H22F2N4O2S/c1-8-5-16(7-10(8,2)14)19(17,18)15(4-3-13)6-9(11)12/h8-9H,3-7,13-14H2,1-2H3/t8-,10-/m0/s1
InChIKeyWHHGORSCUSSHDY-WPRPVWTQSA-N
MW300.38 g/mol
LogP-0.57
Rot. Bonds6

About (3R,4S)-3-amino-N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3,4-dimethylpyrrolidine-1-sulfonamide

(3R,4S)-3-amino-N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3,4-dimethylpyrrolidine-1-sulfonamide (PubChem CID 155056217) has the molecular formula C10H22F2N4O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is (3R,4S)-3-amino-N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3,4-dimethylpyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R,4S)-3-amino-N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3,4-dimethylpyrrolidine-1-sulfonamide
PubChem CID155056217
Molecular FormulaC10H22F2N4O2S
Molecular Weight300.38 g/mol
Exact Mass300.14
IUPAC Name(3R,4S)-3-amino-N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3,4-dimethylpyrrolidine-1-sulfonamide
SMILESC[C@H]1CN(S(=O)(=O)N(CCN)CC(F)F)C[C@]1(C)N
InChIInChI=1S/C10H22F2N4O2S/c1-8-5-16(7-10(8,2)14)19(17,18)15(4-3-13)6-9(11)12/h8-9H,3-7,13-14H2,1-2H3/t8-,10-/m0/s1
InChIKeyWHHGORSCUSSHDY-WPRPVWTQSA-N
XLogP-0.57
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3,4-dimethylpyrrolidine-1-sulfonamide?
The IUPAC name of (3R,4S)-3-amino-N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3,4-dimethylpyrrolidine-1-sulfonamide (CID 155056217) is (3R,4S)-3-amino-N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3,4-dimethylpyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R,4S)-3-amino-N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3,4-dimethylpyrrolidine-1-sulfonamide?
The canonical SMILES for (3R,4S)-3-amino-N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3,4-dimethylpyrrolidine-1-sulfonamide is C[C@H]1CN(S(=O)(=O)N(CCN)CC(F)F)C[C@]1(C)N.
What is the InChIKey of (3R,4S)-3-amino-N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3,4-dimethylpyrrolidine-1-sulfonamide?
The InChIKey is WHHGORSCUSSHDY-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H22F2N4O2S/c1-8-5-16(7-10(8,2)14)19(17,18)15(4-3-13)6-9(11)12/h8-9H,3-7,13-14H2,1-2H3/t8-,10-/m0/s1.
What are the key properties of (3R,4S)-3-amino-N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3,4-dimethylpyrrolidine-1-sulfonamide?
(3R,4S)-3-amino-N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3,4-dimethylpyrrolidine-1-sulfonamide has a molecular weight of 300.38 g/mol, XLogP of -0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3,4-dimethylpyrrolidine-1-sulfonamide is sourced from PubChem (CID 155056217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).