(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine

C17H26ClFN2O2S — CID 99799973

IUPAC(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)N1CC[C@H](NCCCS(C)(=O)=O)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H26ClFN2O2S/c1-12(2)21-9-7-16(20-8-4-10-24(3,22)23)17(21)13-5-6-14(18)15(19)11-13/h5-6,11-12,16-17,20H,4,7-10H2,1-3H3/t16-,17-/m0/s1
InChIKeyHXJFIINVPIYTIM-IRXDYDNUSA-N
MW376.93 g/mol
LogP3.03
Rot. Bonds7

About (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine

(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine (PubChem CID 99799973) has the molecular formula C17H26ClFN2O2S and a molecular weight of 376.93 g/mol. Its IUPAC name is (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine
PubChem CID99799973
Molecular FormulaC17H26ClFN2O2S
Molecular Weight376.93 g/mol
Exact Mass376.14
IUPAC Name(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)N1CC[C@H](NCCCS(C)(=O)=O)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H26ClFN2O2S/c1-12(2)21-9-7-16(20-8-4-10-24(3,22)23)17(21)13-5-6-14(18)15(19)11-13/h5-6,11-12,16-17,20H,4,7-10H2,1-3H3/t16-,17-/m0/s1
InChIKeyHXJFIINVPIYTIM-IRXDYDNUSA-N
XLogP3.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine
CID 124857843
4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide
CID 102561127
(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine
CID 124526744
cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066287
N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide
CID 97242249
(2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride
CID 120874045
2-(4-chloro-3-fluorophenyl)-1-methyl-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 146154110
N-[2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide
CID 166410414
N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 102615537
3-(4-fluorophenyl)-N-(3-methylsulfonylpropyl)cyclobutan-1-amine
CID 54904499
(2S,3R)-3-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1-propan-2-ylpiperidine
CID 141326883
(4R,5R)-4-amino-5-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-2-one
CID 95359014

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine (CID 99799973) is (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine is CC(C)N1CC[C@H](NCCCS(C)(=O)=O)[C@@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine?
The InChIKey is HXJFIINVPIYTIM-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H26ClFN2O2S/c1-12(2)21-9-7-16(20-8-4-10-24(3,22)23)17(21)13-5-6-14(18)15(19)11-13/h5-6,11-12,16-17,20H,4,7-10H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine?
(2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine has a molecular weight of 376.93 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-chloro-3-fluorophenyl)-N-(3-methylsulfonylpropyl)-1-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 99799973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).