N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide

C24H29N3O3S — CID 55713803

IUPACN-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccccc2CN2CCCC(C)C2)cc1
InChIInChI=1S/C24H29N3O3S/c1-3-14-26-31(29,30)23-12-10-20(11-13-23)24(28)25-16-21-8-4-5-9-22(21)18-27-15-6-7-19(2)17-27/h1,4-5,8-13,19,26H,6-7,14-18H2,2H3,(H,25,28)
InChIKeyGTHPZQHWDUOLQO-UHFFFAOYSA-N
MW439.58 g/mol
LogP2.76
Rot. Bonds8

About N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide

N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 55713803) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
PubChem CID55713803
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccccc2CN2CCCC(C)C2)cc1
InChIInChI=1S/C24H29N3O3S/c1-3-14-26-31(29,30)23-12-10-20(11-13-23)24(28)25-16-21-8-4-5-9-22(21)18-27-15-6-7-19(2)17-27/h1,4-5,8-13,19,26H,6-7,14-18H2,2H3,(H,25,28)
InChIKeyGTHPZQHWDUOLQO-UHFFFAOYSA-N
XLogP2.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzene-1,4-dicarboxamide
CID 60556119
N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-4-(methylsulfonylmethyl)benzamide
CID 51947396
4-(2-cyanoethylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 46465715
(E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide
CID 55714266
3-amino-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 119845555
2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide
CID 52610752
N-[(2-methoxyphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 53283594
N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-4-(pyridin-4-ylsulfamoyl)benzamide
CID 60517834
2,4-dimethyl-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 55714039
N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 55694556
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-ynylpiperidine-2-carboxamide
CID 55964578
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 60551693

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide (CID 55713803) is N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccccc2CN2CCCC(C)C2)cc1.
What is the InChIKey of N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is GTHPZQHWDUOLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-3-14-26-31(29,30)23-12-10-20(11-13-23)24(28)25-16-21-8-4-5-9-22(21)18-27-15-6-7-19(2)17-27/h1,4-5,8-13,19,26H,6-7,14-18H2,2H3,(H,25,28).
What are the key properties of N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide?
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 439.58 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 55713803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).