2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid

C17H21N3O7S — CID 86681742

IUPAC2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid
SMILESCS(=O)(=O)N(CCN1CCOCC1)c1ccc2c(c1)C(=O)C(=O)N2CC(=O)O
InChIInChI=1S/C17H21N3O7S/c1-28(25,26)20(5-4-18-6-8-27-9-7-18)12-2-3-14-13(10-12)16(23)17(24)19(14)11-15(21)22/h2-3,10H,4-9,11H2,1H3,(H,21,22)
InChIKeyFCVWMEUHGZCLPF-UHFFFAOYSA-N
MW411.44 g/mol
LogP-0.60
Rot. Bonds7

About 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid

2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid (PubChem CID 86681742) has the molecular formula C17H21N3O7S and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid
PubChem CID86681742
Molecular FormulaC17H21N3O7S
Molecular Weight411.44 g/mol
Exact Mass411.11
IUPAC Name2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid
SMILESCS(=O)(=O)N(CCN1CCOCC1)c1ccc2c(c1)C(=O)C(=O)N2CC(=O)O
InChIInChI=1S/C17H21N3O7S/c1-28(25,26)20(5-4-18-6-8-27-9-7-18)12-2-3-14-13(10-12)16(23)17(24)19(14)11-15(21)22/h2-3,10H,4-9,11H2,1H3,(H,21,22)
InChIKeyFCVWMEUHGZCLPF-UHFFFAOYSA-N
XLogP-0.60
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
CID 89459867
3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid
CID 86720510
3-(3-fluoro-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 113145905
(2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 90187353
2-(3-methyl-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 6493657
4-[benzenesulfonyl(2-morpholin-4-ylethyl)amino]-2-[(2,3-dioxoaziridin-1-yl)amino]benzoic acid
CID 139908592
1-(2-morpholin-4-ylethyl)-5-nitroindole-2,3-dione
CID 141379908
2-(3-methyl-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)acetamide
CID 6494051
N-(3-methylphenyl)-N-(3-morpholin-4-yl-3-oxopropyl)methanesulfonamide
CID 113141742
2-(3-acetyl-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)acetamide
CID 6494041
2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 50945905
2-(3-cyano-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 113157278

Frequently Asked Questions

What is the IUPAC name of 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid?
The IUPAC name of 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid (CID 86681742) is 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid is CS(=O)(=O)N(CCN1CCOCC1)c1ccc2c(c1)C(=O)C(=O)N2CC(=O)O.
What is the InChIKey of 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid?
The InChIKey is FCVWMEUHGZCLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7S/c1-28(25,26)20(5-4-18-6-8-27-9-7-18)12-2-3-14-13(10-12)16(23)17(24)19(14)11-15(21)22/h2-3,10H,4-9,11H2,1H3,(H,21,22).
What are the key properties of 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid?
2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid has a molecular weight of 411.44 g/mol, XLogP of -0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid is sourced from PubChem (CID 86681742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).