5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine

C20H26BrNO2S — CID 123567383

IUPAC5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine
SMILESCC(C)NCCCCCS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H26BrNO2S/c1-16(2)22-14-4-3-5-15-25(23,24)20-12-8-18(9-13-20)17-6-10-19(21)11-7-17/h6-13,16,22H,3-5,14-15H2,1-2H3
InChIKeyIAQIXEIGMJYXSU-UHFFFAOYSA-N
MW424.40 g/mol
LogP5.06
Rot. Bonds9

About 5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine

5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine (PubChem CID 123567383) has the molecular formula C20H26BrNO2S and a molecular weight of 424.40 g/mol. Its IUPAC name is 5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine.

Molecular Properties

Compound Name5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine
PubChem CID123567383
Molecular FormulaC20H26BrNO2S
Molecular Weight424.40 g/mol
Exact Mass423.09
IUPAC Name5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine
SMILESCC(C)NCCCCCS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H26BrNO2S/c1-16(2)22-14-4-3-5-15-25(23,24)20-12-8-18(9-13-20)17-6-10-19(21)11-7-17/h6-13,16,22H,3-5,14-15H2,1-2H3
InChIKeyIAQIXEIGMJYXSU-UHFFFAOYSA-N
XLogP5.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine?
The IUPAC name of 5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine (CID 123567383) is 5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine.
What is the SMILES notation for 5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine?
The canonical SMILES for 5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine is CC(C)NCCCCCS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine?
The InChIKey is IAQIXEIGMJYXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO2S/c1-16(2)22-14-4-3-5-15-25(23,24)20-12-8-18(9-13-20)17-6-10-19(21)11-7-17/h6-13,16,22H,3-5,14-15H2,1-2H3.
What are the key properties of 5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine?
5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine has a molecular weight of 424.40 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine is sourced from PubChem (CID 123567383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).