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

C21H28N2O2S — CID 155982167

IUPACN-[2-(4-tert-butylphenyl)ethynyl]-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]methanesulfonamide
SMILESCc1cc(C)c(CCN(C#Cc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)[nH]1
InChIInChI=1S/C21H28N2O2S/c1-16-15-17(2)22-20(16)12-14-23(26(6,24)25)13-11-18-7-9-19(10-8-18)21(3,4)5/h7-10,15,22H,12,14H2,1-6H3
InChIKeyNLOJADMDKFQENO-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.74
Rot. Bonds4

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

N-[2-(4-tert-butylphenyl)ethynyl]-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]methanesulfonamide (PubChem CID 155982167) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)ethynyl]-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)ethynyl]-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]methanesulfonamide
PubChem CID155982167
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC NameN-[2-(4-tert-butylphenyl)ethynyl]-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]methanesulfonamide
SMILESCc1cc(C)c(CCN(C#Cc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)[nH]1
InChIInChI=1S/C21H28N2O2S/c1-16-15-17(2)22-20(16)12-14-23(26(6,24)25)13-11-18-7-9-19(10-8-18)21(3,4)5/h7-10,15,22H,12,14H2,1-6H3
InChIKeyNLOJADMDKFQENO-UHFFFAOYSA-N
XLogP3.74
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-tert-butylphenyl)ethynyl]-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]methanesulfonamide?
The IUPAC name of N-[2-(4-tert-butylphenyl)ethynyl]-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]methanesulfonamide (CID 155982167) is N-[2-(4-tert-butylphenyl)ethynyl]-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)ethynyl]-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(4-tert-butylphenyl)ethynyl]-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]methanesulfonamide is Cc1cc(C)c(CCN(C#Cc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)[nH]1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)ethynyl]-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]methanesulfonamide?
The InChIKey is NLOJADMDKFQENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-16-15-17(2)22-20(16)12-14-23(26(6,24)25)13-11-18-7-9-19(10-8-18)21(3,4)5/h7-10,15,22H,12,14H2,1-6H3.
What are the key properties of N-[2-(4-tert-butylphenyl)ethynyl]-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]methanesulfonamide?
N-[2-(4-tert-butylphenyl)ethynyl]-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]methanesulfonamide has a molecular weight of 372.53 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)ethynyl]-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 155982167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).