2-[N-(benzenesulfonyl)-3-nitroanilino]-N,N-diethylacetamide

C18H21N3O5S — CID 3136592

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21N3O5S/c1-3-19(4-2)18(22)14-20(15-9-8-10-16(13-15)21(23)24)27(25,26)17-11-6-5-7-12-17/h5-13H,3-4,14H2,1-2H3
InChIKeyMZIXULZMDVDHEF-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.66
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N,N-diethylacetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N,N-diethylacetamide (PubChem CID 3136592) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N,N-diethylacetamide
PubChem CID3136592
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21N3O5S/c1-3-19(4-2)18(22)14-20(15-9-8-10-16(13-15)21(23)24)27(25,26)17-11-6-5-7-12-17/h5-13H,3-4,14H2,1-2H3
InChIKeyMZIXULZMDVDHEF-UHFFFAOYSA-N
XLogP2.66
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N,N-diethylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N,N-diethylacetamide (CID 3136592) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N,N-diethylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N,N-diethylacetamide is CCN(CC)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N,N-diethylacetamide?
The InChIKey is MZIXULZMDVDHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-3-19(4-2)18(22)14-20(15-9-8-10-16(13-15)21(23)24)27(25,26)17-11-6-5-7-12-17/h5-13H,3-4,14H2,1-2H3.
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N,N-diethylacetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N,N-diethylacetamide has a molecular weight of 391.45 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N,N-diethylacetamide is sourced from PubChem (CID 3136592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).