2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

C22H26BrN3O3S2 — CID 5091819

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCc1cc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c(C)cc1Br
InChIInChI=1S/C22H26BrN3O3S2/c1-15-12-20(16(2)11-19(15)23)30-14-22(27)25-17-7-6-8-18(13-17)31(28,29)26-21-9-4-3-5-10-24-21/h6-8,11-13H,3-5,9-10,14H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyCHHYTVHVLIAMMC-UHFFFAOYSA-N
MW524.51 g/mol
LogP5.05
Rot. Bonds6

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 5091819) has the molecular formula C22H26BrN3O3S2 and a molecular weight of 524.51 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID5091819
Molecular FormulaC22H26BrN3O3S2
Molecular Weight524.51 g/mol
Exact Mass523.06
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCc1cc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c(C)cc1Br
InChIInChI=1S/C22H26BrN3O3S2/c1-15-12-20(16(2)11-19(15)23)30-14-22(27)25-17-7-6-8-18(13-17)31(28,29)26-21-9-4-3-5-10-24-21/h6-8,11-13H,3-5,9-10,14H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyCHHYTVHVLIAMMC-UHFFFAOYSA-N
XLogP5.05
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 5091819) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is Cc1cc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is CHHYTVHVLIAMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3S2/c1-15-12-20(16(2)11-19(15)23)30-14-22(27)25-17-7-6-8-18(13-17)31(28,29)26-21-9-4-3-5-10-24-21/h6-8,11-13H,3-5,9-10,14H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 524.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 5091819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).