4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide

C17H20N2O5S — CID 126854062

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide
SMILESO=C1CCC(=O)N1c1ccc(S(=O)(=O)NCC2(O)C=CCCC2)cc1
InChIInChI=1S/C17H20N2O5S/c20-15-8-9-16(21)19(15)13-4-6-14(7-5-13)25(23,24)18-12-17(22)10-2-1-3-11-17/h2,4-7,10,18,22H,1,3,8-9,11-12H2
InChIKeyBJTSOHOLPCIOFU-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.09
Rot. Bonds5

About 4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide

4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide (PubChem CID 126854062) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide
PubChem CID126854062
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide
SMILESO=C1CCC(=O)N1c1ccc(S(=O)(=O)NCC2(O)C=CCCC2)cc1
InChIInChI=1S/C17H20N2O5S/c20-15-8-9-16(21)19(15)13-4-6-14(7-5-13)25(23,24)18-12-17(22)10-2-1-3-11-17/h2,4-7,10,18,22H,1,3,8-9,11-12H2
InChIKeyBJTSOHOLPCIOFU-UHFFFAOYSA-N
XLogP1.09
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-4-methoxybenzenesulfonamide
CID 126852014
4-(2,5-dioxopyrrolidin-1-yl)-N-phenylbenzenesulfonamide
CID 867577
N-[2-(1,3-dioxan-2-yl)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 110398487
4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 22695565
N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 126850365
N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 122252851
N-[(2-chlorophenyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 22695558
N-tert-butyl-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 873017
4-(2,5-dioxopyrrolidin-1-yl)-N-[[4-(furan-3-yl)phenyl]methyl]benzenesulfonamide
CID 126855012
N-cyclododecyl-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 146022850
N-cyclohexyl-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 22695550
N-[[4-(dimethylamino)phenyl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 100541305

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide (CID 126854062) is 4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide is O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCC2(O)C=CCCC2)cc1.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide?
The InChIKey is BJTSOHOLPCIOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c20-15-8-9-16(21)19(15)13-4-6-14(7-5-13)25(23,24)18-12-17(22)10-2-1-3-11-17/h2,4-7,10,18,22H,1,3,8-9,11-12H2.
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide?
4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide has a molecular weight of 364.42 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-[(1-hydroxycyclohex-2-en-1-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 126854062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).