N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide

C12H22N2O2S — CID 110641438

IUPACN-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCc1cc(C)n(C)c1C
InChIInChI=1S/C12H22N2O2S/c1-5-8-17(15,16)13-7-6-12-9-10(2)14(4)11(12)3/h9,13H,5-8H2,1-4H3
InChIKeyBREIKWBKEDLQTI-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.51
Rot. Bonds6

About N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide

N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide (PubChem CID 110641438) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide
PubChem CID110641438
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameN-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCc1cc(C)n(C)c1C
InChIInChI=1S/C12H22N2O2S/c1-5-8-17(15,16)13-7-6-12-9-10(2)14(4)11(12)3/h9,13H,5-8H2,1-4H3
InChIKeyBREIKWBKEDLQTI-UHFFFAOYSA-N
XLogP1.51
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide?
The IUPAC name of N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide (CID 110641438) is N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCc1cc(C)n(C)c1C.
What is the InChIKey of N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide?
The InChIKey is BREIKWBKEDLQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-5-8-17(15,16)13-7-6-12-9-10(2)14(4)11(12)3/h9,13H,5-8H2,1-4H3.
What are the key properties of N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide?
N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide has a molecular weight of 258.39 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 110641438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).