(3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine

C22H30N2O2S2 — CID 144961700

IUPAC(3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine
SMILESCc1ccc(S(C)=O)cc1SN[C@@H]1CCN(Cc2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C22H30N2O2S2/c1-16(2)26-20-8-6-18(7-9-20)14-24-12-11-19(15-24)23-27-22-13-21(28(4)25)10-5-17(22)3/h5-10,13,16,19,23H,11-12,14-15H2,1-4H3/t19-,28?/m1/s1
InChIKeyHHRSTYGWOYMCEN-OJQMSQGESA-N
MW418.63 g/mol
LogP4.39
Rot. Bonds8

About (3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine

(3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine (PubChem CID 144961700) has the molecular formula C22H30N2O2S2 and a molecular weight of 418.63 g/mol. Its IUPAC name is (3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine
PubChem CID144961700
Molecular FormulaC22H30N2O2S2
Molecular Weight418.63 g/mol
Exact Mass418.17
IUPAC Name(3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine
SMILESCc1ccc(S(C)=O)cc1SN[C@@H]1CCN(Cc2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C22H30N2O2S2/c1-16(2)26-20-8-6-18(7-9-20)14-24-12-11-19(15-24)23-27-22-13-21(28(4)25)10-5-17(22)3/h5-10,13,16,19,23H,11-12,14-15H2,1-4H3/t19-,28?/m1/s1
InChIKeyHHRSTYGWOYMCEN-OJQMSQGESA-N
XLogP4.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]amino]sulfanylpyridine-2-carbonitrile
CID 144961661
2-methyl-5-methylsulfonyl-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 130225296
2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide
CID 123176708
4-bromo-2-ethyl-N-[1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 6735450
3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 118521616
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[(R)-methylsulfinyl]benzamide
CID 94020513
N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]quinoline-3-sulfonamide
CID 118521609
4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
CID 118040700
1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane
CID 170978699
2-(4-chlorophenoxy)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 24504184
N-methyl-1-[(4-propoxyphenyl)methyl]pyrrolidin-3-amine
CID 115299984
1-benzyl-N-(2-methylsulfinylpropyl)piperidin-3-amine
CID 115896173

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine (CID 144961700) is (3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine is Cc1ccc(S(C)=O)cc1SN[C@@H]1CCN(Cc2ccc(OC(C)C)cc2)C1.
What is the InChIKey of (3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine?
The InChIKey is HHRSTYGWOYMCEN-OJQMSQGESA-N. The full InChI is InChI=1S/C22H30N2O2S2/c1-16(2)26-20-8-6-18(7-9-20)14-24-12-11-19(15-24)23-27-22-13-21(28(4)25)10-5-17(22)3/h5-10,13,16,19,23H,11-12,14-15H2,1-4H3/t19-,28?/m1/s1.
What are the key properties of (3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine?
(3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine has a molecular weight of 418.63 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 144961700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).