2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide

C14H17N3O5S — CID 168559899

IUPAC2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide
SMILESCc1cc(C)c(NC2=CC(=O)N(CCO)C2=O)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H17N3O5S/c1-8-5-9(2)13(11(6-8)23(15,21)22)16-10-7-12(19)17(3-4-18)14(10)20/h5-7,16,18H,3-4H2,1-2H3,(H2,15,21,22)
InChIKeyKBOCMEAXCMCQOJ-UHFFFAOYSA-N
MW339.37 g/mol
LogP-0.39
Rot. Bonds5

About 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide

2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide (PubChem CID 168559899) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide
PubChem CID168559899
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide
SMILESCc1cc(C)c(NC2=CC(=O)N(CCO)C2=O)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H17N3O5S/c1-8-5-9(2)13(11(6-8)23(15,21)22)16-10-7-12(19)17(3-4-18)14(10)20/h5-7,16,18H,3-4H2,1-2H3,(H2,15,21,22)
InChIKeyKBOCMEAXCMCQOJ-UHFFFAOYSA-N
XLogP-0.39
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide (CID 168559899) is 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide is Cc1cc(C)c(NC2=CC(=O)N(CCO)C2=O)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide?
The InChIKey is KBOCMEAXCMCQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-8-5-9(2)13(11(6-8)23(15,21)22)16-10-7-12(19)17(3-4-18)14(10)20/h5-7,16,18H,3-4H2,1-2H3,(H2,15,21,22).
What are the key properties of 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide?
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide has a molecular weight of 339.37 g/mol, XLogP of -0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 168559899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).