4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide

C20H29N5O6S — CID 26441552

IUPAC4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCCCN2C(=O)NC3(CCCC3)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H29N5O6S/c1-3-23(4-2)32(30,31)15-8-9-16(17(14-15)25(28)29)21-12-7-13-24-18(26)20(22-19(24)27)10-5-6-11-20/h8-9,14,21H,3-7,10-13H2,1-2H3,(H,22,27)
InChIKeyYEWPMVSLRDKGPE-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.29
Rot. Bonds10

About 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 26441552) has the molecular formula C20H29N5O6S and a molecular weight of 467.55 g/mol. Its IUPAC name is 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID26441552
Molecular FormulaC20H29N5O6S
Molecular Weight467.55 g/mol
Exact Mass467.18
IUPAC Name4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCCCN2C(=O)NC3(CCCC3)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H29N5O6S/c1-3-23(4-2)32(30,31)15-8-9-16(17(14-15)25(28)29)21-12-7-13-24-18(26)20(22-19(24)27)10-5-6-11-20/h8-9,14,21H,3-7,10-13H2,1-2H3,(H,22,27)
InChIKeyYEWPMVSLRDKGPE-UHFFFAOYSA-N
XLogP2.29
TPSA141.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 91643459
4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9181546
[1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium
CID 9181545
N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 42962405
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide
CID 38795057
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528
N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide
CID 55346965
4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 133362233
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 26441552) is 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NCCCN2C(=O)NC3(CCCC3)C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is YEWPMVSLRDKGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O6S/c1-3-23(4-2)32(30,31)15-8-9-16(17(14-15)25(28)29)21-12-7-13-24-18(26)20(22-19(24)27)10-5-6-11-20/h8-9,14,21H,3-7,10-13H2,1-2H3,(H,22,27).
What are the key properties of 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 467.55 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 26441552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).