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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Related Compounds

N-[2-(4-tert-butylphenyl)ethynyl]-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]methanesulfonamide
CID 155982167
N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-thiophen-2-ylethynyl)methanesulfonamide
CID 155982173
4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide
CID 155982134
2-(bromomethyl)-3,5-dimethyl-1H-pyrrole
CID 55266491
1-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]cyclopropan-1-amine
CID 105437765
4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
CID 102298159
1-[3-(3,5-dimethyl-1H-pyrrol-2-yl)propyl]-4-methylpiperazine
CID 170864210
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodophenyl)acetamide
CID 998752
2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole
CID 158559216
N-(5-ethynyl-2-methylphenyl)-N-methylmethanesulfonamide
CID 170288117
1-(3-bromoprop-1-ynyl)-4-iodobenzene
CID 66726416
4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 79849719

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).