1-(3-bromo-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide

C13H17BrN2O4S — CID 1076365

IUPAC1-(3-bromo-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1Br
InChIInChI=1S/C13H17BrN2O4S/c1-20-12-3-2-10(8-11(12)14)21(18,19)16-6-4-9(5-7-16)13(15)17/h2-3,8-9H,4-7H2,1H3,(H2,15,17)
InChIKeyMZQWLWWNBRLDLE-UHFFFAOYSA-N
MW377.26 g/mol
LogP1.34
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide

1-(3-bromo-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 1076365) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID1076365
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name1-(3-bromo-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1Br
InChIInChI=1S/C13H17BrN2O4S/c1-20-12-3-2-10(8-11(12)14)21(18,19)16-6-4-9(5-7-16)13(15)17/h2-3,8-9H,4-7H2,1H3,(H2,15,17)
InChIKeyMZQWLWWNBRLDLE-UHFFFAOYSA-N
XLogP1.34
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 1076365) is 1-(3-bromo-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide is COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is MZQWLWWNBRLDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-20-12-3-2-10(8-11(12)14)21(18,19)16-6-4-9(5-7-16)13(15)17/h2-3,8-9H,4-7H2,1H3,(H2,15,17).
What are the key properties of 1-(3-bromo-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 377.26 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 1076365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).