2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide

C21H25BrClN3O3S — CID 3715785

IUPAC2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide
SMILESCCc1cc(Br)ccc1S(=O)(=O)N1CCCN(CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C21H25BrClN3O3S/c1-2-16-14-17(22)8-9-20(16)30(28,29)26-11-5-10-25(12-13-26)15-21(27)24-19-7-4-3-6-18(19)23/h3-4,6-9,14H,2,5,10-13,15H2,1H3,(H,24,27)
InChIKeyCPVFHHULQKQVOI-UHFFFAOYSA-N
MW514.87 g/mol
LogP4.00
Rot. Bonds6

About 2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide

2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 3715785) has the molecular formula C21H25BrClN3O3S and a molecular weight of 514.87 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide
PubChem CID3715785
Molecular FormulaC21H25BrClN3O3S
Molecular Weight514.87 g/mol
Exact Mass513.05
IUPAC Name2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide
SMILESCCc1cc(Br)ccc1S(=O)(=O)N1CCCN(CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C21H25BrClN3O3S/c1-2-16-14-17(22)8-9-20(16)30(28,29)26-11-5-10-25(12-13-26)15-21(27)24-19-7-4-3-6-18(19)23/h3-4,6-9,14H,2,5,10-13,15H2,1H3,(H,24,27)
InChIKeyCPVFHHULQKQVOI-UHFFFAOYSA-N
XLogP4.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.87
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 32677650
N-(2-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832355
2-(azepan-1-yl)-N-(2-chlorophenyl)acetamide
CID 2070988
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 39782572
N-(2-chlorophenyl)-2-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 29161563
N-(2-chlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2086351
N-(2,3-dichlorophenyl)-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27186727
N-(4-bromo-2-chlorophenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 6469594
N-(2-chlorophenyl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]acetamide
CID 55558830
N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide
CID 3722785
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 22197633
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9391486

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide (CID 3715785) is 2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide is CCc1cc(Br)ccc1S(=O)(=O)N1CCCN(CC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is CPVFHHULQKQVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN3O3S/c1-2-16-14-17(22)8-9-20(16)30(28,29)26-11-5-10-25(12-13-26)15-21(27)24-19-7-4-3-6-18(19)23/h3-4,6-9,14H,2,5,10-13,15H2,1H3,(H,24,27).
What are the key properties of 2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide?
2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 514.87 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 3715785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).