2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide

C20H31N3O4S — CID 35518524

IUPAC2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)NCCNC(=O)C(C)C
InChIInChI=1S/C20H31N3O4S/c1-14(2)19(24)21-10-11-22-20(25)18-13-17(9-8-15(18)3)28(26,27)23-12-6-5-7-16(23)4/h8-9,13-14,16H,5-7,10-12H2,1-4H3,(H,21,24)(H,22,25)/t16-/m1/s1
InChIKeyLOIQPBGCIVAYFI-MRXNPFEDSA-N
MW409.55 g/mol
LogP2.06
Rot. Bonds7

About 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide

2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide (PubChem CID 35518524) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
PubChem CID35518524
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)NCCNC(=O)C(C)C
InChIInChI=1S/C20H31N3O4S/c1-14(2)19(24)21-10-11-22-20(25)18-13-17(9-8-15(18)3)28(26,27)23-12-6-5-7-16(23)4/h8-9,13-14,16H,5-7,10-12H2,1-4H3,(H,21,24)(H,22,25)/t16-/m1/s1
InChIKeyLOIQPBGCIVAYFI-MRXNPFEDSA-N
XLogP2.06
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119384497
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119384496
N-[(2S)-butan-2-yl]-2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 34674274
(3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid
CID 97314683
[1-oxo-1-(propylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46624379
2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 47729092
methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate
CID 55942554
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 46819861
N-(2-amino-1-cyclopropylethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119616294
methyl 2-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]propanoate
CID 55609673
2-methyl-5-(2-methylpiperidin-1-yl)sulfonyl-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463183
N-[3-[[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55863012

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide?
The IUPAC name of 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide (CID 35518524) is 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide.
What is the SMILES notation for 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide?
The canonical SMILES for 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide is Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)NCCNC(=O)C(C)C.
What is the InChIKey of 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide?
The InChIKey is LOIQPBGCIVAYFI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-14(2)19(24)21-10-11-22-20(25)18-13-17(9-8-15(18)3)28(26,27)23-12-6-5-7-16(23)4/h8-9,13-14,16H,5-7,10-12H2,1-4H3,(H,21,24)(H,22,25)/t16-/m1/s1.
What are the key properties of 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide?
2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide has a molecular weight of 409.55 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide is sourced from PubChem (CID 35518524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).