4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid

C20H25N3O9S — CID 108731640

IUPAC4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)O
InChIInChI=1S/C20H25N3O9S/c1-2-33(31,32)12-10-14(20(27)28)21-16(24)9-4-3-5-11-22-18(25)13-7-6-8-15(23(29)30)17(13)19(22)26/h6-8,14H,2-5,9-12H2,1H3,(H,21,24)(H,27,28)
InChIKeyBESWPVBRLSHIJS-UHFFFAOYSA-N
MW483.50 g/mol
LogP1.15
Rot. Bonds13

About 4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid

4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid (PubChem CID 108731640) has the molecular formula C20H25N3O9S and a molecular weight of 483.50 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid.

Molecular Properties

Compound Name4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid
PubChem CID108731640
Molecular FormulaC20H25N3O9S
Molecular Weight483.50 g/mol
Exact Mass483.13
IUPAC Name4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)O
InChIInChI=1S/C20H25N3O9S/c1-2-33(31,32)12-10-14(20(27)28)21-16(24)9-4-3-5-11-22-18(25)13-7-6-8-15(23(29)30)17(13)19(22)26/h6-8,14H,2-5,9-12H2,1H3,(H,21,24)(H,27,28)
InChIKeyBESWPVBRLSHIJS-UHFFFAOYSA-N
XLogP1.15
TPSA181.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid
CID 108755168
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170154
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
N-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 19170067
N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170181
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
CID 19170173
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 19170204
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 19184188

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid?
The IUPAC name of 4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid (CID 108731640) is 4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid.
What is the SMILES notation for 4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid?
The canonical SMILES for 4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid is CCS(=O)(=O)CCC(NC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)O.
What is the InChIKey of 4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid?
The InChIKey is BESWPVBRLSHIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O9S/c1-2-33(31,32)12-10-14(20(27)28)21-16(24)9-4-3-5-11-22-18(25)13-7-6-8-15(23(29)30)17(13)19(22)26/h6-8,14H,2-5,9-12H2,1H3,(H,21,24)(H,27,28).
What are the key properties of 4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid?
4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid has a molecular weight of 483.50 g/mol, XLogP of 1.15, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid is sourced from PubChem (CID 108731640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).