N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide

C17H25N3O7S2 — CID 55384160

IUPACN-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N(CCCN1CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25N3O7S2/c21-20(22)16-4-1-2-5-17(16)29(25,26)19(15-6-13-28(23,24)14-15)8-3-7-18-9-11-27-12-10-18/h1-2,4-5,15H,3,6-14H2
InChIKeyINBAVAVNNHEQAN-UHFFFAOYSA-N
MW447.54 g/mol
LogP0.49
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide

N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide (PubChem CID 55384160) has the molecular formula C17H25N3O7S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide
PubChem CID55384160
Molecular FormulaC17H25N3O7S2
Molecular Weight447.54 g/mol
Exact Mass447.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N(CCCN1CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25N3O7S2/c21-20(22)16-4-1-2-5-17(16)29(25,26)19(15-6-13-28(23,24)14-15)8-3-7-18-9-11-27-12-10-18/h1-2,4-5,15H,3,6-14H2
InChIKeyINBAVAVNNHEQAN-UHFFFAOYSA-N
XLogP0.49
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 55689495
N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 129375071
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 129375077
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 55537846
N-(1,1-dioxothiolan-3-yl)-2,3,4,5,6-pentamethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 55383917
N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide
CID 55913300
methyl 4-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate
CID 55434726
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 3633991
N-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethoxy)-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 55598179
methyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate
CID 55516389
1-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)pyrazole-4-sulfonamide
CID 146094195
3-[[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]-methylamino]propanenitrile
CID 55598260

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide (CID 55384160) is N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)N(CCCN1CCOCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide?
The InChIKey is INBAVAVNNHEQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O7S2/c21-20(22)16-4-1-2-5-17(16)29(25,26)19(15-6-13-28(23,24)14-15)8-3-7-18-9-11-27-12-10-18/h1-2,4-5,15H,3,6-14H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide?
N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide has a molecular weight of 447.54 g/mol, XLogP of 0.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 55384160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).