N-(4-bromo-3-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide

C17H18Br2N2O3S2 — CID 15989602

IUPACN-(4-bromo-3-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)ccc1Br
InChIInChI=1S/C17H18Br2N2O3S2/c1-11-9-13(4-5-14(11)18)20-17(22)12-3-2-8-21(10-12)26(23,24)16-7-6-15(19)25-16/h4-7,9,12H,2-3,8,10H2,1H3,(H,20,22)
InChIKeyGKJNGIUPHMMUIA-UHFFFAOYSA-N
MW522.28 g/mol
LogP4.62
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide

N-(4-bromo-3-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 15989602) has the molecular formula C17H18Br2N2O3S2 and a molecular weight of 522.28 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide
PubChem CID15989602
Molecular FormulaC17H18Br2N2O3S2
Molecular Weight522.28 g/mol
Exact Mass519.91
IUPAC NameN-(4-bromo-3-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)ccc1Br
InChIInChI=1S/C17H18Br2N2O3S2/c1-11-9-13(4-5-14(11)18)20-17(22)12-3-2-8-21(10-12)26(23,24)16-7-6-15(19)25-16/h4-7,9,12H,2-3,8,10H2,1H3,(H,20,22)
InChIKeyGKJNGIUPHMMUIA-UHFFFAOYSA-N
XLogP4.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.28
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-1-(thien-2-ylsulfonyl)piperidine-3-carboxamide
CID 3240002
1-{1-[(5-Bromothiophen-2-YL)sulfonyl]piperidine-3-carbonyl}-4-(2,3-dimethylphenyl)piperazine
CID 15989613
N-(4-Bromo-3-methylphenyl)-4-[(5-bromothiophene-2-sulfonamido)methyl]cyclohexane-1-carboxamide
CID 15989658
4-[(5-Bromothiophene-2-sulfonamido)methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide
CID 15989699
N-(3-ethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810884
1-[(5-bromothiophen-2-yl)sulfonyl]-N-[4-(propan-2-yl)phenyl]piperidine-4-carboxamide
CID 15989573
N-(2-bromophenyl)-1-(thiophen-2-ylsulfonyl)piperidine-4-carboxamide
CID 2307871
N-(4-bromophenyl)-1-[(5-bromothiophen-2-yl)sulfonyl]piperidine-3-carboxamide
CID 3640177
N-(3-ethylphenyl)-1-(2-thienylsulfonyl)nipecotamide
CID 15989410
N-(4-ethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 22429399
N-(3-methylphenyl)-1-(thiophen-2-ylsulfonyl)piperidine-4-carboxamide
CID 2329268
1-[(5-Bromothiophen-2-YL)sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 15989575

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide (CID 15989602) is N-(4-bromo-3-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide is Cc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is GKJNGIUPHMMUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2N2O3S2/c1-11-9-13(4-5-14(11)18)20-17(22)12-3-2-8-21(10-12)26(23,24)16-7-6-15(19)25-16/h4-7,9,12H,2-3,8,10H2,1H3,(H,20,22).
What are the key properties of N-(4-bromo-3-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide?
N-(4-bromo-3-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 522.28 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 15989602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).