1-(5-bromothiophen-2-yl)sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide

C18H21BrN2O3S2 — CID 15989575

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide
SMILESCCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIInChI=1S/C18H21BrN2O3S2/c1-2-13-4-3-5-15(12-13)20-18(22)14-8-10-21(11-9-14)26(23,24)17-7-6-16(19)25-17/h3-7,12,14H,2,8-11H2,1H3,(H,20,22)
InChIKeyHJTVCGRVJIUWOT-UHFFFAOYSA-N
MW457.42 g/mol
LogP4.11
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide

1-(5-bromothiophen-2-yl)sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide (PubChem CID 15989575) has the molecular formula C18H21BrN2O3S2 and a molecular weight of 457.42 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide
PubChem CID15989575
Molecular FormulaC18H21BrN2O3S2
Molecular Weight457.42 g/mol
Exact Mass456.02
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide
SMILESCCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIInChI=1S/C18H21BrN2O3S2/c1-2-13-4-3-5-15(12-13)20-18(22)14-8-10-21(11-9-14)26(23,24)17-7-6-16(19)25-17/h3-7,12,14H,2,8-11H2,1H3,(H,20,22)
InChIKeyHJTVCGRVJIUWOT-UHFFFAOYSA-N
XLogP4.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.11
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-ethylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide (CID 15989575) is 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide is CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide?
The InChIKey is HJTVCGRVJIUWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S2/c1-2-13-4-3-5-15(12-13)20-18(22)14-8-10-21(11-9-14)26(23,24)17-7-6-16(19)25-17/h3-7,12,14H,2,8-11H2,1H3,(H,20,22).
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide?
1-(5-bromothiophen-2-yl)sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide has a molecular weight of 457.42 g/mol, XLogP of 4.11, 5 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-ethylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 15989575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).