4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide

C20H25N3O7S — CID 4209723

IUPAC4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O7S/c1-6-22(7-2)31(28,29)15-8-9-18(16(10-15)23(26)27)30-11-17(25)20-12(3)19(14(5)24)13(4)21-20/h8-10,21H,6-7,11H2,1-5H3
InChIKeyNLIYSAWDCYCAJP-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.03
Rot. Bonds10

About 4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 4209723) has the molecular formula C20H25N3O7S and a molecular weight of 451.50 g/mol. Its IUPAC name is 4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID4209723
Molecular FormulaC20H25N3O7S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC Name4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O7S/c1-6-22(7-2)31(28,29)15-8-9-18(16(10-15)23(26)27)30-11-17(25)20-12(3)19(14(5)24)13(4)21-20/h8-10,21H,6-7,11H2,1-5H3
InChIKeyNLIYSAWDCYCAJP-UHFFFAOYSA-N
XLogP3.03
TPSA139.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 4209723) is 4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is NLIYSAWDCYCAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O7S/c1-6-22(7-2)31(28,29)15-8-9-18(16(10-15)23(26)27)30-11-17(25)20-12(3)19(14(5)24)13(4)21-20/h8-10,21H,6-7,11H2,1-5H3.
What are the key properties of 4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 451.50 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4209723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).