N-(2-methoxy-5-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide

C14H19N3O6S — CID 1289273

IUPACN-(2-methoxy-5-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCCC1)S(C)(=O)=O
InChIInChI=1S/C14H19N3O6S/c1-23-13-6-5-11(17(19)20)9-12(13)16(24(2,21)22)10-14(18)15-7-3-4-8-15/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyYKKLUANNHBQQJX-UHFFFAOYSA-N
MW357.39 g/mol
LogP0.99
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide

N-(2-methoxy-5-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide (PubChem CID 1289273) has the molecular formula C14H19N3O6S and a molecular weight of 357.39 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
PubChem CID1289273
Molecular FormulaC14H19N3O6S
Molecular Weight357.39 g/mol
Exact Mass357.10
IUPAC NameN-(2-methoxy-5-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCCC1)S(C)(=O)=O
InChIInChI=1S/C14H19N3O6S/c1-23-13-6-5-11(17(19)20)9-12(13)16(24(2,21)22)10-14(18)15-7-3-4-8-15/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyYKKLUANNHBQQJX-UHFFFAOYSA-N
XLogP0.99
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 50.99
H-Bond Donors ≤ 50
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)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide (CID 1289273) is N-(2-methoxy-5-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCCC1)S(C)(=O)=O.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide?
The InChIKey is YKKLUANNHBQQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6S/c1-23-13-6-5-11(17(19)20)9-12(13)16(24(2,21)22)10-14(18)15-7-3-4-8-15/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-(2-methoxy-5-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide?
N-(2-methoxy-5-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide has a molecular weight of 357.39 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide is sourced from PubChem (CID 1289273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).