2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide

C15H22N2O4S — CID 78779008

IUPAC2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NCCNC(=O)C(C)C
InChIInChI=1S/C15H22N2O4S/c1-10(2)14(18)16-7-8-17-15(19)13-9-12(22(4,20)21)6-5-11(13)3/h5-6,9-10H,7-8H2,1-4H3,(H,16,18)(H,17,19)
InChIKeyVKRCTLAFJBDYEJ-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.90
Rot. Bonds6

About 2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide

2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide (PubChem CID 78779008) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide
PubChem CID78779008
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NCCNC(=O)C(C)C
InChIInChI=1S/C15H22N2O4S/c1-10(2)14(18)16-7-8-17-15(19)13-9-12(22(4,20)21)6-5-11(13)3/h5-6,9-10H,7-8H2,1-4H3,(H,16,18)(H,17,19)
InChIKeyVKRCTLAFJBDYEJ-UHFFFAOYSA-N
XLogP0.90
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.90
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-[(2S)-2-hydroxypropyl]-2-methyl-5-methylsulfonylbenzamide
CID 83029859
(2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
CID 107834458
2-methyl-N-[3-(methylamino)propyl]-5-methylsulfonylbenzamide;hydrochloride
CID 119432199
6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid
CID 119219761
2-methyl-5-methylsulfonyl-N-(2-quinolin-8-ylethyl)benzamide
CID 18144324
2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid
CID 65217875
N-(2,6-diethylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 26880459
N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide
CID 115770731
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 103800664
2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 35518524
N-[(1S)-1-cyclopropylethyl]-2-methyl-5-methylsulfonylbenzamide
CID 27884542
N-(1-amino-4-methylpentan-2-yl)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 119587345

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide?
The IUPAC name of 2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide (CID 78779008) is 2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide.
What is the SMILES notation for 2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide?
The canonical SMILES for 2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide is Cc1ccc(S(C)(=O)=O)cc1C(=O)NCCNC(=O)C(C)C.
What is the InChIKey of 2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide?
The InChIKey is VKRCTLAFJBDYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-10(2)14(18)16-7-8-17-15(19)13-9-12(22(4,20)21)6-5-11(13)3/h5-6,9-10H,7-8H2,1-4H3,(H,16,18)(H,17,19).
What are the key properties of 2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide?
2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide has a molecular weight of 326.42 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide is sourced from PubChem (CID 78779008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).