N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide

C15H18N2O2S2 — CID 155982173

IUPACN-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide
SMILESCc1cc(C)c(CCN(C#Cc2cccs2)S(C)(=O)=O)[nH]1
InChIInChI=1S/C15H18N2O2S2/c1-12-11-13(2)16-15(12)7-9-17(21(3,18)19)8-6-14-5-4-10-20-14/h4-5,10-11,16H,7,9H2,1-3H3
InChIKeyCHHPJXUNYCHFQZ-UHFFFAOYSA-N
MW322.46 g/mol
LogP2.51
Rot. Bonds4

About N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide

N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide (PubChem CID 155982173) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide
PubChem CID155982173
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC NameN-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide
SMILESCc1cc(C)c(CCN(C#Cc2cccs2)S(C)(=O)=O)[nH]1
InChIInChI=1S/C15H18N2O2S2/c1-12-11-13(2)16-15(12)7-9-17(21(3,18)19)8-6-14-5-4-10-20-14/h4-5,10-11,16H,7,9H2,1-3H3
InChIKeyCHHPJXUNYCHFQZ-UHFFFAOYSA-N
XLogP2.51
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide?
The IUPAC name of N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide (CID 155982173) is N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide is Cc1cc(C)c(CCN(C#Cc2cccs2)S(C)(=O)=O)[nH]1.
What is the InChIKey of N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide?
The InChIKey is CHHPJXUNYCHFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-12-11-13(2)16-15(12)7-9-17(21(3,18)19)8-6-14-5-4-10-20-14/h4-5,10-11,16H,7,9H2,1-3H3.
What are the key properties of N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide?
N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide has a molecular weight of 322.46 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide is sourced from PubChem (CID 155982173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).