N-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

C16H20N4O7S — CID 108574053

IUPACN-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCCCCS(=O)(=O)NCCNC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C16H20N4O7S/c1-2-3-8-28(26,27)18-7-6-17-14(21)10-19-15(22)12-5-4-11(20(24)25)9-13(12)16(19)23/h4-5,9,18H,2-3,6-8,10H2,1H3,(H,17,21)
InChIKeyVAEOKKLKGXKOLP-UHFFFAOYSA-N
MW412.42 g/mol
LogP0.03
Rot. Bonds10

About N-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 108574053) has the molecular formula C16H20N4O7S and a molecular weight of 412.42 g/mol. Its IUPAC name is N-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID108574053
Molecular FormulaC16H20N4O7S
Molecular Weight412.42 g/mol
Exact Mass412.11
IUPAC NameN-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCCCCS(=O)(=O)NCCNC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C16H20N4O7S/c1-2-3-8-28(26,27)18-7-6-17-14(21)10-19-15(22)12-5-4-11(20(24)25)9-13(12)16(19)23/h4-5,9,18H,2-3,6-8,10H2,1H3,(H,17,21)
InChIKeyVAEOKKLKGXKOLP-UHFFFAOYSA-N
XLogP0.03
TPSA155.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
butyl N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate
CID 108574073
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
CID 108537343
N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 108574055
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 2706855
4-(dimethylamino)-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108542718
2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108538248
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide
CID 108574092
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide
CID 8520446

Frequently Asked Questions

What is the IUPAC name of N-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 108574053) is N-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is CCCCS(=O)(=O)NCCNC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of N-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is VAEOKKLKGXKOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O7S/c1-2-3-8-28(26,27)18-7-6-17-14(21)10-19-15(22)12-5-4-11(20(24)25)9-13(12)16(19)23/h4-5,9,18H,2-3,6-8,10H2,1H3,(H,17,21).
What are the key properties of N-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 412.42 g/mol, XLogP of 0.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 108574053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).