[1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine

C13H22N2O2S2 — CID 119972118

IUPAC[1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC(CN)C2)s1
InChIInChI=1S/C13H22N2O2S2/c1-13(2,3)11-4-5-12(18-11)19(16,17)15-7-6-10(8-14)9-15/h4-5,10H,6-9,14H2,1-3H3
InChIKeyVPHNVTGXBMCNKR-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.01
Rot. Bonds3

About [1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine

[1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine (PubChem CID 119972118) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is [1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
PubChem CID119972118
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Name[1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC(CN)C2)s1
InChIInChI=1S/C13H22N2O2S2/c1-13(2,3)11-4-5-12(18-11)19(16,17)15-7-6-10(8-14)9-15/h4-5,10H,6-9,14H2,1-3H3
InChIKeyVPHNVTGXBMCNKR-UHFFFAOYSA-N
XLogP2.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959754
1-[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-3-yl]ethanamine
CID 119984524
2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid
CID 55030810
1-[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984523
2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid
CID 129008381
[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine
CID 119972101
1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-3-amine
CID 62067377
(3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766657
(3S)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993403
1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971533
[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030896
1-(5-tert-butylthiophen-2-yl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963456

Frequently Asked Questions

What is the IUPAC name of [1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine (CID 119972118) is [1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine is CC(C)(C)c1ccc(S(=O)(=O)N2CCC(CN)C2)s1.
What is the InChIKey of [1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is VPHNVTGXBMCNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-13(2,3)11-4-5-12(18-11)19(16,17)15-7-6-10(8-14)9-15/h4-5,10H,6-9,14H2,1-3H3.
What are the key properties of [1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine?
[1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 302.47 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 119972118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).