N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-[2-(4-iodophenyl)ethynyl]methanesulfonamide

C17H19IN2O2S — CID 155982013

IUPACN-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-[2-(4-iodophenyl)ethynyl]methanesulfonamide
SMILESCc1cc(C)c(CCN(C#Cc2ccc(I)cc2)S(C)(=O)=O)[nH]1
InChIInChI=1S/C17H19IN2O2S/c1-13-12-14(2)19-17(13)9-11-20(23(3,21)22)10-8-15-4-6-16(18)7-5-15/h4-7,12,19H,9,11H2,1-3H3
InChIKeyZLKHKOWMQKZCMX-UHFFFAOYSA-N
MW442.32 g/mol
LogP3.05
Rot. Bonds4

About N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-[2-(4-iodophenyl)ethynyl]methanesulfonamide

N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-[2-(4-iodophenyl)ethynyl]methanesulfonamide (PubChem CID 155982013) has the molecular formula C17H19IN2O2S and a molecular weight of 442.32 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-[2-(4-iodophenyl)ethynyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-[2-(4-iodophenyl)ethynyl]methanesulfonamide
PubChem CID155982013
Molecular FormulaC17H19IN2O2S
Molecular Weight442.32 g/mol
Exact Mass442.02
IUPAC NameN-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-[2-(4-iodophenyl)ethynyl]methanesulfonamide
SMILESCc1cc(C)c(CCN(C#Cc2ccc(I)cc2)S(C)(=O)=O)[nH]1
InChIInChI=1S/C17H19IN2O2S/c1-13-12-14(2)19-17(13)9-11-20(23(3,21)22)10-8-15-4-6-16(18)7-5-15/h4-7,12,19H,9,11H2,1-3H3
InChIKeyZLKHKOWMQKZCMX-UHFFFAOYSA-N
XLogP3.05
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(4-iodophenyl)ethynyl]methanesulfonamide?
The IUPAC name of N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-[2-(4-iodophenyl)ethynyl]methanesulfonamide (CID 155982013) is N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-[2-(4-iodophenyl)ethynyl]methanesulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-[2-(4-iodophenyl)ethynyl]methanesulfonamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-[2-(4-iodophenyl)ethynyl]methanesulfonamide is Cc1cc(C)c(CCN(C#Cc2ccc(I)cc2)S(C)(=O)=O)[nH]1.
What is the InChIKey of N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-[2-(4-iodophenyl)ethynyl]methanesulfonamide?
The InChIKey is ZLKHKOWMQKZCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN2O2S/c1-13-12-14(2)19-17(13)9-11-20(23(3,21)22)10-8-15-4-6-16(18)7-5-15/h4-7,12,19H,9,11H2,1-3H3.
What are the key properties of N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-[2-(4-iodophenyl)ethynyl]methanesulfonamide?
N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-[2-(4-iodophenyl)ethynyl]methanesulfonamide has a molecular weight of 442.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-[2-(4-iodophenyl)ethynyl]methanesulfonamide is sourced from PubChem (CID 155982013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).