1-(5-bromothiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide

C17H19BrN2O3S2 — CID 15989638

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)c1
InChIInChI=1S/C17H19BrN2O3S2/c1-12-4-2-6-14(10-12)19-17(21)13-5-3-9-20(11-13)25(22,23)16-8-7-15(18)24-16/h2,4,6-8,10,13H,3,5,9,11H2,1H3,(H,19,21)
InChIKeyQDJFNQKDJPCCJJ-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.86
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide

1-(5-bromothiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide (PubChem CID 15989638) has the molecular formula C17H19BrN2O3S2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
PubChem CID15989638
Molecular FormulaC17H19BrN2O3S2
Molecular Weight443.39 g/mol
Exact Mass442.00
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)c1
InChIInChI=1S/C17H19BrN2O3S2/c1-12-4-2-6-14(10-12)19-17(21)13-5-3-9-20(11-13)25(22,23)16-8-7-15(18)24-16/h2,4,6-8,10,13H,3,5,9,11H2,1H3,(H,19,21)
InChIKeyQDJFNQKDJPCCJJ-UHFFFAOYSA-N
XLogP3.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide (CID 15989638) is 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide is Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)c1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide?
The InChIKey is QDJFNQKDJPCCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S2/c1-12-4-2-6-14(10-12)19-17(21)13-5-3-9-20(11-13)25(22,23)16-8-7-15(18)24-16/h2,4,6-8,10,13H,3,5,9,11H2,1H3,(H,19,21).
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide?
1-(5-bromothiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide has a molecular weight of 443.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 15989638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).