N-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine

C20H26BrNO2S — CID 42913850

IUPACN-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
SMILESCC(C)Cc1ccc(C(C)NCCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H26BrNO2S/c1-15(2)14-17-4-6-18(7-5-17)16(3)22-12-13-25(23,24)20-10-8-19(21)9-11-20/h4-11,15-16,22H,12-14H2,1-3H3
InChIKeyPHHMILDGXLPXJZ-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.77
Rot. Bonds8

About N-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine

N-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine (PubChem CID 42913850) has the molecular formula C20H26BrNO2S and a molecular weight of 424.40 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
PubChem CID42913850
Molecular FormulaC20H26BrNO2S
Molecular Weight424.40 g/mol
Exact Mass423.09
IUPAC NameN-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
SMILESCC(C)Cc1ccc(C(C)NCCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H26BrNO2S/c1-15(2)14-17-4-6-18(7-5-17)16(3)22-12-13-25(23,24)20-10-8-19(21)9-11-20/h4-11,15-16,22H,12-14H2,1-3H3
InChIKeyPHHMILDGXLPXJZ-UHFFFAOYSA-N
XLogP4.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethanesulfonamide
CID 103912645
4-[1-[(4-bromophenyl)methylamino]ethyl]benzenesulfonamide
CID 43426311
2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid
CID 43468745
2-(4-bromophenyl)sulfonyl-N-methylethanamine
CID 60641137
N-[2-(4-bromophenyl)sulfonylethyl]-4-methylpentan-1-amine
CID 102672211
1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene
CID 93189797
2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethylamino]propan-2-ol
CID 63239146
3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid
CID 93189570
2-(4-bromophenyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 43480571
1-(4-bromophenyl)-N-[(4-ethylphenyl)methyl]ethanamine
CID 60658167
N-[1-(4-bromophenyl)ethyl]-5-methylhexan-1-amine
CID 113287271
1-bromo-4-(2-methylpropylsulfonyl)benzene
CID 56776816

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine?
The IUPAC name of N-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine (CID 42913850) is N-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine.
What is the SMILES notation for N-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine?
The canonical SMILES for N-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine is CC(C)Cc1ccc(C(C)NCCS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine?
The InChIKey is PHHMILDGXLPXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO2S/c1-15(2)14-17-4-6-18(7-5-17)16(3)22-12-13-25(23,24)20-10-8-19(21)9-11-20/h4-11,15-16,22H,12-14H2,1-3H3.
What are the key properties of N-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine?
N-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine has a molecular weight of 424.40 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine is sourced from PubChem (CID 42913850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).