4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

C18H21N5O4S2 — CID 43860663

IUPAC4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)CC(SCCN)C3=O)cc2)n1
InChIInChI=1S/C18H21N5O4S2/c1-11-9-12(2)21-18(20-11)22-29(26,27)14-5-3-13(4-6-14)23-16(24)10-15(17(23)25)28-8-7-19/h3-6,9,15H,7-8,10,19H2,1-2H3,(H,20,21,22)
InChIKeyNYUNDAMMRLUAFI-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.22
Rot. Bonds7

About 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 43860663) has the molecular formula C18H21N5O4S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID43860663
Molecular FormulaC18H21N5O4S2
Molecular Weight435.53 g/mol
Exact Mass435.10
IUPAC Name4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)CC(SCCN)C3=O)cc2)n1
InChIInChI=1S/C18H21N5O4S2/c1-11-9-12(2)21-18(20-11)22-29(26,27)14-5-3-13(4-6-14)23-16(24)10-15(17(23)25)28-8-7-19/h3-6,9,15H,7-8,10,19H2,1-2H3,(H,20,21,22)
InChIKeyNYUNDAMMRLUAFI-UHFFFAOYSA-N
XLogP1.22
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43860654
4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 59680651
N-(4,6-dimethylpyrimidin-2-yl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide
CID 98165016
N-(4,6-dimethylpyrimidin-2-yl)-4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide
CID 124712071
3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 43827047
3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride
CID 653629
3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 66525521
3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride
CID 66525512
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;sulfuric acid
CID 21393658
N-(4,6-dimethylpyrimidin-2-yl)-4-methoxybenzenesulfonamide
CID 717519
methyl 3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 3453894
methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 2437160

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 43860663) is 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)CC(SCCN)C3=O)cc2)n1.
What is the InChIKey of 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is NYUNDAMMRLUAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S2/c1-11-9-12(2)21-18(20-11)22-29(26,27)14-5-3-13(4-6-14)23-16(24)10-15(17(23)25)28-8-7-19/h3-6,9,15H,7-8,10,19H2,1-2H3,(H,20,21,22).
What are the key properties of 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 435.53 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 43860663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).