(3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine

C18H22N2O2S — CID 120766618

IUPAC(3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine
SMILESCc1cccc(CS(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C18H22N2O2S/c1-14-6-5-7-15(10-14)13-23(21,22)20-11-17(18(19)12-20)16-8-3-2-4-9-16/h2-10,17-18H,11-13,19H2,1H3/t17-,18+/m0/s1
InChIKeyDMTFQNSMLJQPTM-ZWKOTPCHSA-N
MW330.45 g/mol
LogP2.25
Rot. Bonds4

About (3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120766618) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine
PubChem CID120766618
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine
SMILESCc1cccc(CS(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C18H22N2O2S/c1-14-6-5-7-15(10-14)13-23(21,22)20-11-17(18(19)12-20)16-8-3-2-4-9-16/h2-10,17-18H,11-13,19H2,1H3/t17-,18+/m0/s1
InChIKeyDMTFQNSMLJQPTM-ZWKOTPCHSA-N
XLogP2.25
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-4-phenyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120766936
(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methylsulfonyl]-4-phenylpyrrolidin-3-amine
CID 120766867
[(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766211
1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959520
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120765840
3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 90584961
(3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine
CID 120766853
(3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-amine
CID 114263407
(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 124619149
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 103576343

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine (CID 120766618) is (3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine is Cc1cccc(CS(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of (3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is DMTFQNSMLJQPTM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-14-6-5-7-15(10-14)13-23(21,22)20-11-17(18(19)12-20)16-8-3-2-4-9-16/h2-10,17-18H,11-13,19H2,1H3/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 330.45 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120766618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).