N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

C15H24N2O3S2 — CID 70742263

IUPACN-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(Cc2csc(C(C)=O)c2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C15H24N2O3S2/c1-4-5-13-8-17(9-14(13)16-22(3,19)20)7-12-6-15(11(2)18)21-10-12/h6,10,13-14,16H,4-5,7-9H2,1-3H3/t13-,14-/m1/s1
InChIKeyCRRXRVDEIUWXNB-ZIAGYGMSSA-N
MW344.50 g/mol
LogP2.10
Rot. Bonds7

About N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 70742263) has the molecular formula C15H24N2O3S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
PubChem CID70742263
Molecular FormulaC15H24N2O3S2
Molecular Weight344.50 g/mol
Exact Mass344.12
IUPAC NameN-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(Cc2csc(C(C)=O)c2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C15H24N2O3S2/c1-4-5-13-8-17(9-14(13)16-22(3,19)20)7-12-6-15(11(2)18)21-10-12/h6,10,13-14,16H,4-5,7-9H2,1-3H3/t13-,14-/m1/s1
InChIKeyCRRXRVDEIUWXNB-ZIAGYGMSSA-N
XLogP2.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide (CID 70742263) is N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide is CCC[C@@H]1CN(Cc2csc(C(C)=O)c2)C[C@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is CRRXRVDEIUWXNB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H24N2O3S2/c1-4-5-13-8-17(9-14(13)16-22(3,19)20)7-12-6-15(11(2)18)21-10-12/h6,10,13-14,16H,4-5,7-9H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 344.50 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 70742263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).