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

C22H31N3O3S2 — CID 60510665

IUPACN-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylsulfonylamino)benzamide
SMILESCC1CCN(C(CNC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)C(C)C)CC1
InChIInChI=1S/C22H31N3O3S2/c1-16(2)20(25-11-9-17(3)10-12-25)15-23-22(26)18-6-4-7-19(14-18)24-30(27,28)21-8-5-13-29-21/h4-8,13-14,16-17,20,24H,9-12,15H2,1-3H3,(H,23,26)
InChIKeyQKMSCRIDIOCUTQ-UHFFFAOYSA-N
MW449.64 g/mol
LogP4.04
Rot. Bonds8

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

N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 60510665) has the molecular formula C22H31N3O3S2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylsulfonylamino)benzamide
PubChem CID60510665
Molecular FormulaC22H31N3O3S2
Molecular Weight449.64 g/mol
Exact Mass449.18
IUPAC NameN-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylsulfonylamino)benzamide
SMILESCC1CCN(C(CNC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)C(C)C)CC1
InChIInChI=1S/C22H31N3O3S2/c1-16(2)20(25-11-9-17(3)10-12-25)15-23-22(26)18-6-4-7-19(14-18)24-30(27,28)21-8-5-13-29-21/h4-8,13-14,16-17,20,24H,9-12,15H2,1-3H3,(H,23,26)
InChIKeyQKMSCRIDIOCUTQ-UHFFFAOYSA-N
XLogP4.04
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 120826976
N-(3-amino-2-methylpropyl)-3-(thiophen-2-ylsulfonylamino)benzamide;hydrochloride
CID 119995200
3-amino-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 119849842
3-(methoxymethyl)-N-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 51941744
3-[methoxy(methyl)sulfamoyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 55658978
N-(2-phenylbutyl)-3-(thiophen-2-ylsulfonylamino)benzamide
CID 46489998
N-(1-hydroxypropan-2-yl)-3-(thiophen-2-ylsulfonylamino)benzamide
CID 78896710
3,5-diacetamido-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 55658240
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 78897097
N-pentyl-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55786585
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(thiophen-2-ylsulfonylamino)benzamide
CID 119574325
N-[3-(methylamino)propyl]-3-(thiophen-2-ylsulfonylamino)benzamide;hydrochloride
CID 119432119

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylsulfonylamino)benzamide (CID 60510665) is N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylsulfonylamino)benzamide is CC1CCN(C(CNC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)C(C)C)CC1.
What is the InChIKey of N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is QKMSCRIDIOCUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S2/c1-16(2)20(25-11-9-17(3)10-12-25)15-23-22(26)18-6-4-7-19(14-18)24-30(27,28)21-8-5-13-29-21/h4-8,13-14,16-17,20,24H,9-12,15H2,1-3H3,(H,23,26).
What are the key properties of N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylsulfonylamino)benzamide?
N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 449.64 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 60510665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).