1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine

C12H17N3O5S — CID 115300359

IUPAC1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine
SMILESCNC1CCN(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H17N3O5S/c1-13-9-5-6-14(8-9)21(18,19)10-3-4-12(20-2)11(7-10)15(16)17/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyCXHBJURVOWYODN-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.59
Rot. Bonds5

About 1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine

1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine (PubChem CID 115300359) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine
PubChem CID115300359
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine
SMILESCNC1CCN(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H17N3O5S/c1-13-9-5-6-14(8-9)21(18,19)10-3-4-12(20-2)11(7-10)15(16)17/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyCXHBJURVOWYODN-UHFFFAOYSA-N
XLogP0.59
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.59
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 1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine (CID 115300359) is 1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine is CNC1CCN(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine?
The InChIKey is CXHBJURVOWYODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-13-9-5-6-14(8-9)21(18,19)10-3-4-12(20-2)11(7-10)15(16)17/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of 1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine?
1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine has a molecular weight of 315.35 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 115300359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).