[3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone

C16H18N2O3S2 — CID 119483665

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone
SMILESNCC1CCN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)C1
InChIInChI=1S/C16H18N2O3S2/c17-10-12-8-9-18(11-12)16(19)14-6-7-15(22-14)23(20,21)13-4-2-1-3-5-13/h1-7,12H,8-11,17H2
InChIKeyUKQLQRPHTKNYBJ-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.00
Rot. Bonds4

About [3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone

[3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone (PubChem CID 119483665) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone
PubChem CID119483665
Molecular FormulaC16H18N2O3S2
Molecular Weight350.46 g/mol
Exact Mass350.08
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone
SMILESNCC1CCN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)C1
InChIInChI=1S/C16H18N2O3S2/c17-10-12-8-9-18(11-12)16(19)14-6-7-15(22-14)23(20,21)13-4-2-1-3-5-13/h1-7,12H,8-11,17H2
InChIKeyUKQLQRPHTKNYBJ-UHFFFAOYSA-N
XLogP2.00
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone (CID 119483665) is [3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone is NCC1CCN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone?
The InChIKey is UKQLQRPHTKNYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c17-10-12-8-9-18(11-12)16(19)14-6-7-15(22-14)23(20,21)13-4-2-1-3-5-13/h1-7,12H,8-11,17H2.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone has a molecular weight of 350.46 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone is sourced from PubChem (CID 119483665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).