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

C24H31BrN2O4S — CID 17051597

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H31BrN2O4S/c1-24(2,3)21-16-18(25)8-13-22(21)31-17-23(28)26-19-9-11-20(12-10-19)32(29,30)27-14-6-4-5-7-15-27/h8-13,16H,4-7,14-15,17H2,1-3H3,(H,26,28)
InChIKeyRVIMQIKVEWVPRQ-UHFFFAOYSA-N
MW523.49 g/mol
LogP5.33
Rot. Bonds6

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

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide (PubChem CID 17051597) has the molecular formula C24H31BrN2O4S and a molecular weight of 523.49 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
PubChem CID17051597
Molecular FormulaC24H31BrN2O4S
Molecular Weight523.49 g/mol
Exact Mass522.12
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H31BrN2O4S/c1-24(2,3)21-16-18(25)8-13-22(21)31-17-23(28)26-19-9-11-20(12-10-19)32(29,30)27-14-6-4-5-7-15-27/h8-13,16H,4-7,14-15,17H2,1-3H3,(H,26,28)
InChIKeyRVIMQIKVEWVPRQ-UHFFFAOYSA-N
XLogP5.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide
CID 1015110
2-(4-bromo-2-tert-butylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 17051609
2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 3316791
2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 4922905
2-(4-bromo-2-tert-butylphenoxy)-N-(4-chlorophenyl)acetamide
CID 7721430
2-(4-bromo-2-tert-butylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
CID 17051628
2-(4-bromo-2-tert-butylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19171967
N-(4-acetylphenyl)-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 7721081
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504142
2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 1015248
methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 7707998
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-(4-bromo-2-tert-butylphenoxy)acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide (CID 17051597) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide is CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide?
The InChIKey is RVIMQIKVEWVPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O4S/c1-24(2,3)21-16-18(25)8-13-22(21)31-17-23(28)26-19-9-11-20(12-10-19)32(29,30)27-14-6-4-5-7-15-27/h8-13,16H,4-7,14-15,17H2,1-3H3,(H,26,28).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide has a molecular weight of 523.49 g/mol, XLogP of 5.33, 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-(4-bromo-2-tert-butylphenoxy)acetamide is sourced from PubChem (CID 17051597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).