(3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide

C15H22N4O2S — CID 120766200

IUPAC(3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C15H22N4O2S/c1-18(9-5-8-16)22(20,21)19-11-14(10-17)15(12-19)13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,9-12,17H2,1H3/t14-,15+/m1/s1
InChIKeyXAAQVAHAEAEQIN-CABCVRRESA-N
MW322.43 g/mol
LogP0.75
Rot. Bonds6

About (3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide

(3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide (PubChem CID 120766200) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is (3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide
PubChem CID120766200
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name(3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C15H22N4O2S/c1-18(9-5-8-16)22(20,21)19-11-14(10-17)15(12-19)13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,9-12,17H2,1H3/t14-,15+/m1/s1
InChIKeyXAAQVAHAEAEQIN-CABCVRRESA-N
XLogP0.75
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride
CID 120766217
[(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766071
[(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766286
N-(2-cyanoethyl)-N-methyl-4-phenylpiperazine-1-sulfonamide
CID 35430981
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120765936
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
[(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine
CID 120765764
[(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120876832
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
4-benzoyl-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide
CID 35431424
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 120765702

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide?
The IUPAC name of (3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide (CID 120766200) is (3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide?
The canonical SMILES for (3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide is CN(CCC#N)S(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of (3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide?
The InChIKey is XAAQVAHAEAEQIN-CABCVRRESA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-18(9-5-8-16)22(20,21)19-11-14(10-17)15(12-19)13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,9-12,17H2,1H3/t14-,15+/m1/s1.
What are the key properties of (3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide?
(3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide has a molecular weight of 322.43 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide is sourced from PubChem (CID 120766200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).