1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide

C13H17BrN2O3S — CID 28566601

IUPAC1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H17BrN2O3S/c14-12-3-1-10(2-4-12)9-20(18,19)16-7-5-11(6-8-16)13(15)17/h1-4,11H,5-9H2,(H2,15,17)
InChIKeyGRULCHHJWDMLEM-UHFFFAOYSA-N
MW361.26 g/mol
LogP1.48
Rot. Bonds4

About 1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide

1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 28566601) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID28566601
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H17BrN2O3S/c14-12-3-1-10(2-4-12)9-20(18,19)16-7-5-11(6-8-16)13(15)17/h1-4,11H,5-9H2,(H2,15,17)
InChIKeyGRULCHHJWDMLEM-UHFFFAOYSA-N
XLogP1.48
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide (CID 28566601) is 1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide is NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is GRULCHHJWDMLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c14-12-3-1-10(2-4-12)9-20(18,19)16-7-5-11(6-8-16)13(15)17/h1-4,11H,5-9H2,(H2,15,17).
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide?
1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 361.26 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 28566601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).