1-(4-bromophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid

C18H18BrNO4S — CID 1242611

IUPAC1-(4-bromophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H18BrNO4S/c19-15-6-8-16(9-7-15)25(23,24)20-12-10-18(11-13-20,17(21)22)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,21,22)
InChIKeyIKAVYNIGWKBDFC-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.26
Rot. Bonds4

About 1-(4-bromophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid

1-(4-bromophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid (PubChem CID 1242611) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid
PubChem CID1242611
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Name1-(4-bromophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H18BrNO4S/c19-15-6-8-16(9-7-15)25(23,24)20-12-10-18(11-13-20,17(21)22)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,21,22)
InChIKeyIKAVYNIGWKBDFC-UHFFFAOYSA-N
XLogP3.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid (CID 1242611) is 1-(4-bromophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid is O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is IKAVYNIGWKBDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c19-15-6-8-16(9-7-15)25(23,24)20-12-10-18(11-13-20,17(21)22)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,21,22).
What are the key properties of 1-(4-bromophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid?
1-(4-bromophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 424.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 1242611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).