N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide

C24H27N3O4S — CID 55960356

IUPACN-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCCC3C)c2)c1
InChIInChI=1S/C24H27N3O4S/c1-4-19-10-7-12-21(15-19)25-23(28)17-26(3)24(29)20-11-8-13-22(16-20)32(30,31)27-14-6-5-9-18(27)2/h1,7-8,10-13,15-16,18H,5-6,9,14,17H2,2-3H3,(H,25,28)
InChIKeyPNJJFOXBSMVLJY-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.94
Rot. Bonds6

About N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 55960356) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID55960356
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC NameN-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCCC3C)c2)c1
InChIInChI=1S/C24H27N3O4S/c1-4-19-10-7-12-21(15-19)25-23(28)17-26(3)24(29)20-11-8-13-22(16-20)32(30,31)27-14-6-5-9-18(27)2/h1,7-8,10-13,15-16,18H,5-6,9,14,17H2,2-3H3,(H,25,28)
InChIKeyPNJJFOXBSMVLJY-UHFFFAOYSA-N
XLogP2.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-ethynylanilino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 75481972
N-[(2-ethoxyphenyl)methyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55958037
N-(2,3-dimethylphenyl)-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55918100
3-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 9442263
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265
N-cyclopropyl-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9165564
2-[cyclopentyl-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylamino]-N-phenylacetamide
CID 3202258
N-(2-amino-2-methylpropyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119629639
N'-methyl-3-[(2S)-2-methylpiperidin-1-yl]sulfonyl-N'-phenylbenzohydrazide
CID 9479993
N-(3-acetylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9095769
N-[2-(4-chlorophenyl)ethyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9217485
[2-oxo-2-(propylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829690

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 55960356) is N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide is C#Cc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCCC3C)c2)c1.
What is the InChIKey of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is PNJJFOXBSMVLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-4-19-10-7-12-21(15-19)25-23(28)17-26(3)24(29)20-11-8-13-22(16-20)32(30,31)27-14-6-5-9-18(27)2/h1,7-8,10-13,15-16,18H,5-6,9,14,17H2,2-3H3,(H,25,28).
What are the key properties of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide?
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 453.56 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 55960356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).