N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide

C17H19N3O7S2 — CID 43955516

IUPACN-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C17H19N3O7S2/c1-12-4-5-14(20(21)22)11-17(12)29(25,26)18-15-10-13(6-7-16(15)27-2)19-8-3-9-28(19,23)24/h4-7,10-11,18H,3,8-9H2,1-2H3
InChIKeyAWIYANMTBFPWJY-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.25
Rot. Bonds6

About N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide

N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 43955516) has the molecular formula C17H19N3O7S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID43955516
Molecular FormulaC17H19N3O7S2
Molecular Weight441.49 g/mol
Exact Mass441.07
IUPAC NameN-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C17H19N3O7S2/c1-12-4-5-14(20(21)22)11-17(12)29(25,26)18-15-10-13(6-7-16(15)27-2)19-8-3-9-28(19,23)24/h4-7,10-11,18H,3,8-9H2,1-2H3
InChIKeyAWIYANMTBFPWJY-UHFFFAOYSA-N
XLogP2.25
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3,4-dimethylbenzenesulfonamide
CID 7483084
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzenesulfonamide
CID 20962424
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 7483265
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]propane-2-sulfonamide
CID 7635616
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide
CID 21367365
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 7482750
5-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(ethylsulfamoyl)-2-methoxyaniline
CID 110624195
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide
CID 7482685
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide
CID 7483263
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-4-fluorobenzenesulfonamide
CID 7483062
N-(2,5-dimethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822749
N-(2-methoxy-5-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzenesulfonamide
CID 110362056

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide (CID 43955516) is N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide is COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is AWIYANMTBFPWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7S2/c1-12-4-5-14(20(21)22)11-17(12)29(25,26)18-15-10-13(6-7-16(15)27-2)19-8-3-9-28(19,23)24/h4-7,10-11,18H,3,8-9H2,1-2H3.
What are the key properties of N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 441.49 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 43955516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).