N-[(4-bromophenyl)-cyclobutylmethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C21H25BrN2O3S2 — CID 55916501

IUPACN-[(4-bromophenyl)-cyclobutylmethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NC(c1ccc(Br)cc1)C1CCC1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C21H25BrN2O3S2/c22-18-8-6-16(7-9-18)20(15-3-1-4-15)23-21(25)17-10-12-24(13-11-17)29(26,27)19-5-2-14-28-19/h2,5-9,14-15,17,20H,1,3-4,10-13H2,(H,23,25)
InChIKeyMGBWCBUALHVBMV-UHFFFAOYSA-N
MW497.48 g/mol
LogP4.57
Rot. Bonds6

About N-[(4-bromophenyl)-cyclobutylmethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-[(4-bromophenyl)-cyclobutylmethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 55916501) has the molecular formula C21H25BrN2O3S2 and a molecular weight of 497.48 g/mol. Its IUPAC name is N-[(4-bromophenyl)-cyclobutylmethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)-cyclobutylmethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID55916501
Molecular FormulaC21H25BrN2O3S2
Molecular Weight497.48 g/mol
Exact Mass496.05
IUPAC NameN-[(4-bromophenyl)-cyclobutylmethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NC(c1ccc(Br)cc1)C1CCC1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C21H25BrN2O3S2/c22-18-8-6-16(7-9-18)20(15-3-1-4-15)23-21(25)17-10-12-24(13-11-17)29(26,27)19-5-2-14-28-19/h2,5-9,14-15,17,20H,1,3-4,10-13H2,(H,23,25)
InChIKeyMGBWCBUALHVBMV-UHFFFAOYSA-N
XLogP4.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 55460831
N-(4-bromophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810583
N-[(2S)-3-methylbutan-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 27511485
N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26468180
N-(2-methyl-1-thiophen-2-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 17462186
N-[1-(4-chlorophenyl)-2-methylpropyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 46693048
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 46460923
N-tert-butyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 7914403
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 8750729
cyclobutyl-[4-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methanone
CID 56510993
N-[cyclopentyl(thiophen-2-yl)methyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 46452333
2,2-diphenyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)acetamide
CID 108559458

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-cyclobutylmethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(4-bromophenyl)-cyclobutylmethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 55916501) is N-[(4-bromophenyl)-cyclobutylmethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)-cyclobutylmethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)-cyclobutylmethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is O=C(NC(c1ccc(Br)cc1)C1CCC1)C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-[(4-bromophenyl)-cyclobutylmethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is MGBWCBUALHVBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S2/c22-18-8-6-16(7-9-18)20(15-3-1-4-15)23-21(25)17-10-12-24(13-11-17)29(26,27)19-5-2-14-28-19/h2,5-9,14-15,17,20H,1,3-4,10-13H2,(H,23,25).
What are the key properties of N-[(4-bromophenyl)-cyclobutylmethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[(4-bromophenyl)-cyclobutylmethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 497.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-cyclobutylmethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55916501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).