4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide

C22H21BrN2O2S — CID 155982134

IUPAC4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide
SMILESCc1cc(C)c(CCN(C#Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C22H21BrN2O2S/c1-17-16-18(2)24-22(17)13-15-25(14-12-19-6-4-3-5-7-19)28(26,27)21-10-8-20(23)9-11-21/h3-11,16,24H,13,15H2,1-2H3
InChIKeyBIWZNAHXJUQMEZ-UHFFFAOYSA-N
MW457.39 g/mol
LogP4.64
Rot. Bonds5

About 4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide

4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide (PubChem CID 155982134) has the molecular formula C22H21BrN2O2S and a molecular weight of 457.39 g/mol. Its IUPAC name is 4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide
PubChem CID155982134
Molecular FormulaC22H21BrN2O2S
Molecular Weight457.39 g/mol
Exact Mass456.05
IUPAC Name4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide
SMILESCc1cc(C)c(CCN(C#Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C22H21BrN2O2S/c1-17-16-18(2)24-22(17)13-15-25(14-12-19-6-4-3-5-7-19)28(26,27)21-10-8-20(23)9-11-21/h3-11,16,24H,13,15H2,1-2H3
InChIKeyBIWZNAHXJUQMEZ-UHFFFAOYSA-N
XLogP4.64
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 54.64
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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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-(4-iodophenyl)ethynyl]methanesulfonamide
CID 155982013
4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
CID 102298159
N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide
CID 154730457
N-[(2-ethenylphenyl)methyl]-4-methyl-N-(2-phenylethynyl)benzenesulfonamide
CID 138981143
N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 138981299
4-bromo-N-phenyl-N-propan-2-ylbenzenesulfonamide
CID 56541765
4-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide
CID 26544444
N-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 156781338
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
CID 1092328
N-(4-bromophenyl)-N-methylbenzenesulfonamide
CID 5171346
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide (CID 155982134) is 4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide is Cc1cc(C)c(CCN(C#Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)[nH]1.
What is the InChIKey of 4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide?
The InChIKey is BIWZNAHXJUQMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2S/c1-17-16-18(2)24-22(17)13-15-25(14-12-19-6-4-3-5-7-19)28(26,27)21-10-8-20(23)9-11-21/h3-11,16,24H,13,15H2,1-2H3.
What are the key properties of 4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide?
4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide has a molecular weight of 457.39 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide is sourced from PubChem (CID 155982134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).