1-(4-bromophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

C17H23BrN2O4S — CID 2981753

IUPAC1-(4-bromophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCC1CCCO1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C17H23BrN2O4S/c18-14-5-7-16(8-6-14)25(22,23)20-9-1-3-13(12-20)17(21)19-11-15-4-2-10-24-15/h5-8,13,15H,1-4,9-12H2,(H,19,21)
InChIKeyIQPIYQHNKCHGCQ-UHFFFAOYSA-N
MW431.35 g/mol
LogP2.14
Rot. Bonds5

About 1-(4-bromophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

1-(4-bromophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 2981753) has the molecular formula C17H23BrN2O4S and a molecular weight of 431.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
PubChem CID2981753
Molecular FormulaC17H23BrN2O4S
Molecular Weight431.35 g/mol
Exact Mass430.06
IUPAC Name1-(4-bromophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCC1CCCO1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C17H23BrN2O4S/c18-14-5-7-16(8-6-14)25(22,23)20-9-1-3-13(12-20)17(21)19-11-15-4-2-10-24-15/h5-8,13,15H,1-4,9-12H2,(H,19,21)
InChIKeyIQPIYQHNKCHGCQ-UHFFFAOYSA-N
XLogP2.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide (CID 2981753) is 1-(4-bromophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide is O=C(NCC1CCCO1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is IQPIYQHNKCHGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O4S/c18-14-5-7-16(8-6-14)25(22,23)20-9-1-3-13(12-20)17(21)19-11-15-4-2-10-24-15/h5-8,13,15H,1-4,9-12H2,(H,19,21).
What are the key properties of 1-(4-bromophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?
1-(4-bromophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 431.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 2981753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).