(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one

C15H21FN2O3S — CID 124611502

IUPAC(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one
SMILESC[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N1CC[C@H](CN)C1
InChIInChI=1S/C15H21FN2O3S/c1-11(15(19)18-7-6-12(8-17)9-18)10-22(20,21)14-4-2-13(16)3-5-14/h2-5,11-12H,6-10,17H2,1H3/t11-,12-/m1/s1
InChIKeyLTXIUKQSBVNJQO-VXGBXAGGSA-N
MW328.41 g/mol
LogP1.04
Rot. Bonds5

About (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one

(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one (PubChem CID 124611502) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one
PubChem CID124611502
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one
SMILESC[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N1CC[C@H](CN)C1
InChIInChI=1S/C15H21FN2O3S/c1-11(15(19)18-7-6-12(8-17)9-18)10-22(20,21)14-4-2-13(16)3-5-14/h2-5,11-12H,6-10,17H2,1H3/t11-,12-/m1/s1
InChIKeyLTXIUKQSBVNJQO-VXGBXAGGSA-N
XLogP1.04
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one with MolForge

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Related Compounds

3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 2573541
2-(2-fluorophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 24980954
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16196693
1-(benzenesulfonyl)-N-propylcyclopent-3-ene-1-carboxamide
CID 24816510
2,4-difluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 2409018
3,4-difluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 6464597
1-(benzenesulfonyl)-N-propan-2-ylcyclopent-3-ene-1-carboxamide
CID 24816511
N-[2-(4-Fluorobenzenesulfonyl)-2-(thiophen-2-YL)ethyl]-2-methylpropanamide
CID 22581613
2-[4-(Benzenesulfonylmethyl)-2-oxopyrrolidin-1-yl]butanamide
CID 9836943
3-[(2-fluorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide
CID 5177297
2-(4-fluorophenyl)sulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 45864730
2,6-difluoro-N-[2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 47081778

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one (CID 124611502) is (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one is C[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N1CC[C@H](CN)C1.
What is the InChIKey of (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one?
The InChIKey is LTXIUKQSBVNJQO-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-11(15(19)18-7-6-12(8-17)9-18)10-22(20,21)14-4-2-13(16)3-5-14/h2-5,11-12H,6-10,17H2,1H3/t11-,12-/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one?
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one has a molecular weight of 328.41 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one is sourced from PubChem (CID 124611502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).