N-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide

C22H31N3O3S2 — CID 55716578

IUPACN-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
SMILESCC1CCN(CCCCNC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)CC1
InChIInChI=1S/C22H31N3O3S2/c1-18-9-13-25(14-10-18)12-3-2-11-23-22(26)19-6-4-8-21(16-19)30(27,28)24-17-20-7-5-15-29-20/h4-8,15-16,18,24H,2-3,9-14,17H2,1H3,(H,23,26)
InChIKeyJNQZBBBZPLUADF-UHFFFAOYSA-N
MW449.64 g/mol
LogP3.47
Rot. Bonds10

About N-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide

N-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide (PubChem CID 55716578) has the molecular formula C22H31N3O3S2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
PubChem CID55716578
Molecular FormulaC22H31N3O3S2
Molecular Weight449.64 g/mol
Exact Mass449.18
IUPAC NameN-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
SMILESCC1CCN(CCCCNC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)CC1
InChIInChI=1S/C22H31N3O3S2/c1-18-9-13-25(14-10-18)12-3-2-11-23-22(26)19-6-4-8-21(16-19)30(27,28)24-17-20-7-5-15-29-20/h4-8,15-16,18,24H,2-3,9-14,17H2,1H3,(H,23,26)
InChIKeyJNQZBBBZPLUADF-UHFFFAOYSA-N
XLogP3.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(methylamino)ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119499971
N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 55749828
N-[3-(4-methylpiperidin-1-yl)propyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 35415769
N-[2-[di(propan-2-yl)amino]ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 30480977
N-(2-methylpiperidin-4-yl)-3-(thiophen-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 120598211
N-[2-(4-fluorophenyl)ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 9427630
N-[2-(2-fluorophenyl)ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 31282087
N-(2-phenylsulfanylethyl)-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 26444819
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 31093187
3-(benzylsulfamoyl)-N-(2-thiophen-2-ylethyl)benzamide
CID 27770474
N-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 9429337
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 120946825

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide?
The IUPAC name of N-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide (CID 55716578) is N-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide.
What is the SMILES notation for N-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide?
The canonical SMILES for N-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide is CC1CCN(CCCCNC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)CC1.
What is the InChIKey of N-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide?
The InChIKey is JNQZBBBZPLUADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S2/c1-18-9-13-25(14-10-18)12-3-2-11-23-22(26)19-6-4-8-21(16-19)30(27,28)24-17-20-7-5-15-29-20/h4-8,15-16,18,24H,2-3,9-14,17H2,1H3,(H,23,26).
What are the key properties of N-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide?
N-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide has a molecular weight of 449.64 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide is sourced from PubChem (CID 55716578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).