N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide

C21H24Br2N2O4S — CID 4504142

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H24Br2N2O4S/c1-15-12-16(22)13-19(23)21(15)29-14-20(26)24-17-6-8-18(9-7-17)30(27,28)25-10-4-2-3-5-11-25/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,24,26)
InChIKeyWBONMUQXEHQJSW-UHFFFAOYSA-N
MW560.31 g/mol
LogP5.10
Rot. Bonds6

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide (PubChem CID 4504142) has the molecular formula C21H24Br2N2O4S and a molecular weight of 560.31 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
PubChem CID4504142
Molecular FormulaC21H24Br2N2O4S
Molecular Weight560.31 g/mol
Exact Mass557.98
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H24Br2N2O4S/c1-15-12-16(22)13-19(23)21(15)29-14-20(26)24-17-6-8-18(9-7-17)30(27,28)25-10-4-2-3-5-11-25/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,24,26)
InChIKeyWBONMUQXEHQJSW-UHFFFAOYSA-N
XLogP5.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.31
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 2212028
2-(4-bromo-3-methylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1329929
4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid
CID 28676661
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide
CID 1015110
2-(4-bromo-2,6-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 19175451
2-(4-chloro-3-methylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3543964
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 17051597
2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 3316791
2-(2,4-dibromo-6-methylphenoxy)-N-(2-piperidin-1-ylphenyl)acetamide
CID 4501880
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenoxy)acetamide
CID 1010577
methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
CID 28637929
N-(4-piperidin-1-ylsulfonylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1298043

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide (CID 4504142) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide is Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The InChIKey is WBONMUQXEHQJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2N2O4S/c1-15-12-16(22)13-19(23)21(15)29-14-20(26)24-17-6-8-18(9-7-17)30(27,28)25-10-4-2-3-5-11-25/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,24,26).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide has a molecular weight of 560.31 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide is sourced from PubChem (CID 4504142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).