2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide

C22H21BrN2O3S2 — CID 91053881

IUPAC2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCc1ccc(Br)cc1)c1cccnc1SCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21BrN2O3S2/c23-18-10-8-17(9-11-18)12-14-24-21(26)20-7-4-13-25-22(20)29-15-16-30(27,28)19-5-2-1-3-6-19/h1-11,13H,12,14-16H2,(H,24,26)
InChIKeyXSSMWDZLUPSSLY-UHFFFAOYSA-N
MW505.46 g/mol
LogP4.38
Rot. Bonds9

About 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide

2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 91053881) has the molecular formula C22H21BrN2O3S2 and a molecular weight of 505.46 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide
PubChem CID91053881
Molecular FormulaC22H21BrN2O3S2
Molecular Weight505.46 g/mol
Exact Mass504.02
IUPAC Name2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide
SMILESO=C(NCCc1ccc(Br)cc1)c1cccnc1SCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21BrN2O3S2/c23-18-10-8-17(9-11-18)12-14-24-21(26)20-7-4-13-25-22(20)29-15-16-30(27,28)19-5-2-1-3-6-19/h1-11,13H,12,14-16H2,(H,24,26)
InChIKeyXSSMWDZLUPSSLY-UHFFFAOYSA-N
XLogP4.38
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 68729638
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 25221972
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(cyclohexylmethyl)pyridine-3-carboxamide
CID 25221518
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 25220963
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 25222085
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-3-carboxamide
CID 25222082
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]pyridine-3-carboxamide
CID 25221747
N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide
CID 68729049
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 68728428
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(1R)-1-cyclohexylethyl]pyridine-3-carboxamide
CID 25221746
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(1,3-dioxol-2-ylmethyl)-N-methylpyridine-3-carboxamide
CID 141230978
2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 32615992

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide (CID 91053881) is 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide is O=C(NCCc1ccc(Br)cc1)c1cccnc1SCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is XSSMWDZLUPSSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3S2/c23-18-10-8-17(9-11-18)12-14-24-21(26)20-7-4-13-25-22(20)29-15-16-30(27,28)19-5-2-1-3-6-19/h1-11,13H,12,14-16H2,(H,24,26).
What are the key properties of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide?
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 505.46 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 91053881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).