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

C20H25BrN2O3S2 — CID 24630317

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C20H25BrN2O3S2/c1-20(2,3)15-8-4-5-9-16(15)22-19(24)14-7-6-12-23(13-14)28(25,26)18-11-10-17(21)27-18/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,22,24)
InChIKeyLJROTSDALRMPMA-UHFFFAOYSA-N
MW485.47 g/mol
LogP4.85
Rot. Bonds4

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

1-(5-bromothiophen-2-yl)sulfonyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide (PubChem CID 24630317) has the molecular formula C20H25BrN2O3S2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide
PubChem CID24630317
Molecular FormulaC20H25BrN2O3S2
Molecular Weight485.47 g/mol
Exact Mass484.05
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C20H25BrN2O3S2/c1-20(2,3)15-8-4-5-9-16(15)22-19(24)14-7-6-12-23(13-14)28(25,26)18-11-10-17(21)27-18/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,22,24)
InChIKeyLJROTSDALRMPMA-UHFFFAOYSA-N
XLogP4.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24629349
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 78838767
1-(5-bromothiophen-2-yl)sulfonyl-N-(5-methyl-1H-pyrazol-3-yl)piperidine-3-carboxamide
CID 60519424
(3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-(1-methylpyrazol-3-yl)piperidine-3-carboxamide
CID 32622470
(3S)-N-(2-methoxyphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 30534952
1-(5-bromothiophen-2-yl)sulfonyl-N-[2-oxo-2-(propylamino)ethyl]piperidine-3-carboxamide
CID 24642184
1-acetyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide
CID 110686139
1-(5-bromothiophen-2-yl)sulfonyl-N-(1-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 24645564
(3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 30376778
ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319201
ethyl (3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319204
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-thiophen-2-ylethyl)piperidine-3-carboxamide
CID 24654701

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide (CID 24630317) is 1-(5-bromothiophen-2-yl)sulfonyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide is CC(C)(C)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide?
The InChIKey is LJROTSDALRMPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3S2/c1-20(2,3)15-8-4-5-9-16(15)22-19(24)14-7-6-12-23(13-14)28(25,26)18-11-10-17(21)27-18/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,22,24).
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide?
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 4.85, 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-(2-tert-butylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 24630317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).