N-(4-bromo-2,6-dimethylphenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide

C26H27BrN2O3S — CID 100796296

IUPACN-(4-bromo-2,6-dimethylphenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide
SMILESCc1cc(Br)cc(C)c1NC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C26H27BrN2O3S/c1-18-16-22(27)17-19(2)26(18)28-25(30)14-11-20-9-12-23(13-10-20)33(31,32)29-15-5-7-21-6-3-4-8-24(21)29/h3-4,6,8-10,12-13,16-17H,5,7,11,14-15H2,1-2H3,(H,28,30)
InChIKeyCMZKDNIIDSPAAX-UHFFFAOYSA-N
MW527.48 g/mol
LogP5.78
Rot. Bonds6

About N-(4-bromo-2,6-dimethylphenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide

N-(4-bromo-2,6-dimethylphenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide (PubChem CID 100796296) has the molecular formula C26H27BrN2O3S and a molecular weight of 527.48 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide
PubChem CID100796296
Molecular FormulaC26H27BrN2O3S
Molecular Weight527.48 g/mol
Exact Mass526.09
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide
SMILESCc1cc(Br)cc(C)c1NC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C26H27BrN2O3S/c1-18-16-22(27)17-19(2)26(18)28-25(30)14-11-20-9-12-23(13-10-20)33(31,32)29-15-5-7-21-6-3-4-8-24(21)29/h3-4,6,8-10,12-13,16-17H,5,7,11,14-15H2,1-2H3,(H,28,30)
InChIKeyCMZKDNIIDSPAAX-UHFFFAOYSA-N
XLogP5.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-phenylpropanamide
CID 43990369
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide
CID 28557580
N-[1-(4-chlorophenyl)ethyl]-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide
CID 43873922
3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 28557583
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-phenylpropanamide
CID 18565145
N-(2,6-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 16567459
2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126397249
(4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 4037193
N-(3-bromophenyl)-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenoxy]acetamide
CID 126394713
2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]-N-(2,6-dimethylphenyl)acetamide
CID 3953512
2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126396736
2-(4-bromo-2-methylphenoxy)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 3482740

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide (CID 100796296) is N-(4-bromo-2,6-dimethylphenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide is Cc1cc(Br)cc(C)c1NC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide?
The InChIKey is CMZKDNIIDSPAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O3S/c1-18-16-22(27)17-19(2)26(18)28-25(30)14-11-20-9-12-23(13-10-20)33(31,32)29-15-5-7-21-6-3-4-8-24(21)29/h3-4,6,8-10,12-13,16-17H,5,7,11,14-15H2,1-2H3,(H,28,30).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide?
N-(4-bromo-2,6-dimethylphenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide has a molecular weight of 527.48 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanamide is sourced from PubChem (CID 100796296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).