N-(2-methoxy-5-nitrophenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide

C18H19N3O6S — CID 5217786

IUPACN-(2-methoxy-5-nitrophenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C18H19N3O6S/c1-27-17-9-6-14(21(23)24)12-16(17)19-28(25,26)15-7-4-13(5-8-15)18(22)20-10-2-3-11-20/h4-9,12,19H,2-3,10-11H2,1H3
InChIKeyIFNRNUONSBYMJQ-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.64
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide

N-(2-methoxy-5-nitrophenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide (PubChem CID 5217786) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
PubChem CID5217786
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC NameN-(2-methoxy-5-nitrophenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C18H19N3O6S/c1-27-17-9-6-14(21(23)24)12-16(17)19-28(25,26)15-7-4-13(5-8-15)18(22)20-10-2-3-11-20/h4-9,12,19H,2-3,10-11H2,1H3
InChIKeyIFNRNUONSBYMJQ-UHFFFAOYSA-N
XLogP2.64
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.64
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide (CID 5217786) is N-(2-methoxy-5-nitrophenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide is COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The InChIKey is IFNRNUONSBYMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-27-17-9-6-14(21(23)24)12-16(17)19-28(25,26)15-7-4-13(5-8-15)18(22)20-10-2-3-11-20/h4-9,12,19H,2-3,10-11H2,1H3.
What are the key properties of N-(2-methoxy-5-nitrophenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide?
N-(2-methoxy-5-nitrophenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide has a molecular weight of 405.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 5217786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).