N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide

C14H19N3O6S2 — CID 40588368

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1N1CCCC1
InChIInChI=1S/C14H19N3O6S2/c18-17(19)14-9-12(3-4-13(14)16-6-1-2-7-16)25(22,23)15-11-5-8-24(20,21)10-11/h3-4,9,11,15H,1-2,5-8,10H2/t11-/m1/s1
InChIKeyBWZSVIRRRQDPQS-LLVKDONJSA-N
MW389.46 g/mol
LogP0.66
Rot. Bonds5

About N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide

N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide (PubChem CID 40588368) has the molecular formula C14H19N3O6S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
PubChem CID40588368
Molecular FormulaC14H19N3O6S2
Molecular Weight389.46 g/mol
Exact Mass389.07
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1N1CCCC1
InChIInChI=1S/C14H19N3O6S2/c18-17(19)14-9-12(3-4-13(14)16-6-1-2-7-16)25(22,23)15-11-5-8-24(20,21)10-11/h3-4,9,11,15H,1-2,5-8,10H2/t11-/m1/s1
InChIKeyBWZSVIRRRQDPQS-LLVKDONJSA-N
XLogP0.66
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 50.66
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-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide
CID 40588367
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2876523
4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 25343713
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 124741614
N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide
CID 56539534
(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 41213852
N-cycloheptyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)sulfonylamino]acetamide
CID 7550841
N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 16824424
4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 17491207
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 9311262
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide (CID 40588368) is N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1N1CCCC1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide?
The InChIKey is BWZSVIRRRQDPQS-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19N3O6S2/c18-17(19)14-9-12(3-4-13(14)16-6-1-2-7-16)25(22,23)15-11-5-8-24(20,21)10-11/h3-4,9,11,15H,1-2,5-8,10H2/t11-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide has a molecular weight of 389.46 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 40588368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).