3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid

C19H28N2O5S — CID 119236545

IUPAC3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid
SMILESCc1cc(C(=O)NCC(C)C(=O)O)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C19H28N2O5S/c1-12-5-7-21(8-6-12)27(25,26)17-10-16(9-13(2)15(17)4)18(22)20-11-14(3)19(23)24/h9-10,12,14H,5-8,11H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyAEEGDVXULLAIGW-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.17
Rot. Bonds6

About 3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid

3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid (PubChem CID 119236545) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid
PubChem CID119236545
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid
SMILESCc1cc(C(=O)NCC(C)C(=O)O)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C19H28N2O5S/c1-12-5-7-21(8-6-12)27(25,26)17-10-16(9-13(2)15(17)4)18(22)20-11-14(3)19(23)24/h9-10,12,14H,5-8,11H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyAEEGDVXULLAIGW-UHFFFAOYSA-N
XLogP2.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid with MolForge

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Related Compounds

N-(2-hydroxyethyl)-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 78816617
N-butan-2-yl-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46521885
3,4-dimethyl-N-[3-(methylamino)propyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119433268
N-[3-(2-methoxyethoxy)propyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 55407911
N,N,3,4-tetramethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 51218909
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 26454802
[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 17466177
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 55609512
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32624621
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-pyridin-4-ylbenzamide
CID 27700270
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 28538953
(2-amino-2-oxoethyl) 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577234

Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid (CID 119236545) is 3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid is Cc1cc(C(=O)NCC(C)C(=O)O)cc(S(=O)(=O)N2CCC(C)CC2)c1C.
What is the InChIKey of 3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid?
The InChIKey is AEEGDVXULLAIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-12-5-7-21(8-6-12)27(25,26)17-10-16(9-13(2)15(17)4)18(22)20-11-14(3)19(23)24/h9-10,12,14H,5-8,11H2,1-4H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid?
3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid has a molecular weight of 396.51 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119236545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).