N-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine

C15H26N2O2S2 — CID 102754369

IUPACN-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1scc(C)c1S(=O)(=O)N1CCC(C)(C)C1
InChIInChI=1S/C15H26N2O2S2/c1-5-7-16-9-13-14(12(2)10-20-13)21(18,19)17-8-6-15(3,4)11-17/h10,16H,5-9,11H2,1-4H3
InChIKeyVGKZMARUFCZUSQ-UHFFFAOYSA-N
MW330.52 g/mol
LogP2.98
Rot. Bonds6

About N-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine

N-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine (PubChem CID 102754369) has the molecular formula C15H26N2O2S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is N-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine
PubChem CID102754369
Molecular FormulaC15H26N2O2S2
Molecular Weight330.52 g/mol
Exact Mass330.14
IUPAC NameN-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1scc(C)c1S(=O)(=O)N1CCC(C)(C)C1
InChIInChI=1S/C15H26N2O2S2/c1-5-7-16-9-13-14(12(2)10-20-13)21(18,19)17-8-6-15(3,4)11-17/h10,16H,5-9,11H2,1-4H3
InChIKeyVGKZMARUFCZUSQ-UHFFFAOYSA-N
XLogP2.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 52.98
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

N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-1-(3-methylthiophen-2-yl)ethanamine
CID 75515455
1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide
CID 75518431
N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-pyrrolidin-1-ylethanesulfonamide
CID 129400273
N,4-dimethyl-2-(methylaminomethyl)-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
CID 102751791
2-[(cyclopropylamino)methyl]-N,4-dimethyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
CID 102751795
N,4-dimethyl-2-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
CID 102751797
2-(ethylaminomethyl)-N,4-dimethyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
CID 102751798
N,4-dimethyl-2-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
CID 102751800
4-methyl-2-(methylaminomethyl)-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
CID 102752139
2-[(cyclopropylamino)methyl]-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
CID 102752142
4-methyl-2-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
CID 102752143
2-(ethylaminomethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
CID 102752146

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine (CID 102754369) is N-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine is CCCNCc1scc(C)c1S(=O)(=O)N1CCC(C)(C)C1.
What is the InChIKey of N-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine?
The InChIKey is VGKZMARUFCZUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S2/c1-5-7-16-9-13-14(12(2)10-20-13)21(18,19)17-8-6-15(3,4)11-17/h10,16H,5-9,11H2,1-4H3.
What are the key properties of N-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine?
N-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine has a molecular weight of 330.52 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 102754369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).