N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide

C19H19N3O6S — CID 35544176

IUPACN-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)c1C
InChIInChI=1S/C19H19N3O6S/c1-12-9-16(22(25)26)10-17(13(12)2)29(27,28)20-15-5-3-14(4-6-15)11-21-18(23)7-8-19(21)24/h3-6,9-10,20H,7-8,11H2,1-2H3
InChIKeyIXHIXDIJTHQJAL-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.66
Rot. Bonds6

About N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide

N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 35544176) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID35544176
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC NameN-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)c1C
InChIInChI=1S/C19H19N3O6S/c1-12-9-16(22(25)26)10-17(13(12)2)29(27,28)20-15-5-3-14(4-6-15)11-21-18(23)7-8-19(21)24/h3-6,9-10,20H,7-8,11H2,1-2H3
InChIKeyIXHIXDIJTHQJAL-UHFFFAOYSA-N
XLogP2.66
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]benzamide
CID 26487023
2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 26487300
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 25359026
2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide
CID 24510066
N-[4-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]phenyl]-2-methoxyacetamide
CID 35542103
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 26488410
2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide
CID 87008464
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-nitrobenzenesulfonamide
CID 16927385
N-(3-chloro-2-methylphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 26486969
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 35544176) is N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)c1C.
What is the InChIKey of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is IXHIXDIJTHQJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-12-9-16(22(25)26)10-17(13(12)2)29(27,28)20-15-5-3-14(4-6-15)11-21-18(23)7-8-19(21)24/h3-6,9-10,20H,7-8,11H2,1-2H3.
What are the key properties of N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 417.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 35544176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).