1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine

C27H35BrN2O6S — CID 68882366

IUPAC1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine
SMILESCCCCCC#CCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(Cc3ccc(Br)cc3)CC2)cc1.NO
InChIInChI=1S/C27H32BrNO5S.H3NO/c1-2-3-4-5-6-7-20-34-24-12-14-25(15-13-24)35(32,33)27(26(30)31)16-18-29(19-17-27)21-22-8-10-23(28)11-9-22;1-2/h8-15H,2-5,16-21H2,1H3,(H,30,31);2H,1H2
InChIKeyKBOPIHBHJGPBNE-UHFFFAOYSA-N
MW595.56 g/mol
LogP4.64
Rot. Bonds10

About 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine

1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine (PubChem CID 68882366) has the molecular formula C27H35BrN2O6S and a molecular weight of 595.56 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine
PubChem CID68882366
Molecular FormulaC27H35BrN2O6S
Molecular Weight595.56 g/mol
Exact Mass594.14
IUPAC Name1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine
SMILESCCCCCC#CCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(Cc3ccc(Br)cc3)CC2)cc1.NO
InChIInChI=1S/C27H32BrNO5S.H3NO/c1-2-3-4-5-6-7-20-34-24-12-14-25(15-13-24)35(32,33)27(26(30)31)16-18-29(19-17-27)21-22-8-10-23(28)11-9-22;1-2/h8-15H,2-5,16-21H2,1H3,(H,30,31);2H,1H2
InChIKeyKBOPIHBHJGPBNE-UHFFFAOYSA-N
XLogP4.64
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.56
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine (CID 68882366) is 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine is CCCCCC#CCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(Cc3ccc(Br)cc3)CC2)cc1.NO.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine?
The InChIKey is KBOPIHBHJGPBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrNO5S.H3NO/c1-2-3-4-5-6-7-20-34-24-12-14-25(15-13-24)35(32,33)27(26(30)31)16-18-29(19-17-27)21-22-8-10-23(28)11-9-22;1-2/h8-15H,2-5,16-21H2,1H3,(H,30,31);2H,1H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine?
1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine has a molecular weight of 595.56 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine is sourced from PubChem (CID 68882366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).