N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide

C22H27BrN2O4S — CID 1015110

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(Br)c1
InChIInChI=1S/C22H27BrN2O4S/c1-2-17-7-12-21(20(23)15-17)29-16-22(26)24-18-8-10-19(11-9-18)30(27,28)25-13-5-3-4-6-14-25/h7-12,15H,2-6,13-14,16H2,1H3,(H,24,26)
InChIKeyXXBQCZYMMUFTLS-UHFFFAOYSA-N
MW495.44 g/mol
LogP4.59
Rot. Bonds7

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide (PubChem CID 1015110) has the molecular formula C22H27BrN2O4S and a molecular weight of 495.44 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide
PubChem CID1015110
Molecular FormulaC22H27BrN2O4S
Molecular Weight495.44 g/mol
Exact Mass494.09
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(Br)c1
InChIInChI=1S/C22H27BrN2O4S/c1-2-17-7-12-21(20(23)15-17)29-16-22(26)24-18-8-10-19(11-9-18)30(27,28)25-13-5-3-4-6-14-25/h7-12,15H,2-6,13-14,16H2,1H3,(H,24,26)
InChIKeyXXBQCZYMMUFTLS-UHFFFAOYSA-N
XLogP4.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 17051597
2-(4-chloro-2-pyrrolidin-1-ylsulfonylphenoxy)-N-(4-ethylphenyl)acetamide
CID 92647686
2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 3316791
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-diethoxyphenyl)acetamide
CID 1013771
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504142
2-(4-bromo-3-methylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1329929
3-bromo-4-ethoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 17073769
2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 99119931
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 5124062
2-(2-bromo-4-ethylphenoxy)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide
CID 30398518
cyclohexyl 4-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
CID 19201882
2-(2-acetyl-4-chlorophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4783784

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide (CID 1015110) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide is CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(Br)c1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide?
The InChIKey is XXBQCZYMMUFTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4S/c1-2-17-7-12-21(20(23)15-17)29-16-22(26)24-18-8-10-19(11-9-18)30(27,28)25-13-5-3-4-6-14-25/h7-12,15H,2-6,13-14,16H2,1H3,(H,24,26).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide has a molecular weight of 495.44 g/mol, XLogP of 4.59, 7 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-bromo-4-ethylphenoxy)acetamide is sourced from PubChem (CID 1015110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).