3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid

C18H26N2O6S — CID 119250337

IUPAC3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCCc1ccc(C(=O)NCC(C)(C)C(=O)O)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H26N2O6S/c1-4-13-5-6-14(16(21)19-12-18(2,3)17(22)23)11-15(13)27(24,25)20-7-9-26-10-8-20/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyJCFGCUNYXQNWSA-UHFFFAOYSA-N
MW398.48 g/mol
LogP1.11
Rot. Bonds7

About 3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid

3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 119250337) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid
PubChem CID119250337
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCCc1ccc(C(=O)NCC(C)(C)C(=O)O)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H26N2O6S/c1-4-13-5-6-14(16(21)19-12-18(2,3)17(22)23)11-15(13)27(24,25)20-7-9-26-10-8-20/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyJCFGCUNYXQNWSA-UHFFFAOYSA-N
XLogP1.11
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-methylpropyl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 119626593
N-butan-2-yl-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 46584081
4-ethyl-N-[(2R)-2-(ethylamino)propyl]-3-morpholin-4-ylsulfonylbenzamide
CID 120653317
3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]butanoic acid
CID 119221567
N-(3-aminobutyl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 119495645
2,2-dimethyl-3-[(3-morpholin-4-ylsulfonylthiophene-2-carbonyl)amino]propanoic acid
CID 119249833
(4-ethyl-3-morpholin-4-ylsulfonylphenyl)-morpholin-4-ylmethanone
CID 43058655
4-ethyl-3-morpholin-4-ylsulfonyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119510642
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 30836100
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 43058620
methyl 4-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 30839746
N-(1-amino-2,3-dimethylbutan-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 119606089

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid (CID 119250337) is 3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid is CCc1ccc(C(=O)NCC(C)(C)C(=O)O)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is JCFGCUNYXQNWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-4-13-5-6-14(16(21)19-12-18(2,3)17(22)23)11-15(13)27(24,25)20-7-9-26-10-8-20/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid?
3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 398.48 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119250337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).