N-[2-(hydroxymethyl)pent-4-enyl]-2-nitrobenzenesulfonamide

C12H16N2O5S — CID 164665720

IUPACN-[2-(hydroxymethyl)pent-4-enyl]-2-nitrobenzenesulfonamide
SMILESC=CCC(CO)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-2-5-10(9-15)8-13-20(18,19)12-7-4-3-6-11(12)14(16)17/h2-4,6-7,10,13,15H,1,5,8-9H2
InChIKeyCRRNFNBNKNPAJW-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.06
Rot. Bonds8

About N-[2-(hydroxymethyl)pent-4-enyl]-2-nitrobenzenesulfonamide

N-[2-(hydroxymethyl)pent-4-enyl]-2-nitrobenzenesulfonamide (PubChem CID 164665720) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)pent-4-enyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)pent-4-enyl]-2-nitrobenzenesulfonamide
PubChem CID164665720
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN-[2-(hydroxymethyl)pent-4-enyl]-2-nitrobenzenesulfonamide
SMILESC=CCC(CO)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-2-5-10(9-15)8-13-20(18,19)12-7-4-3-6-11(12)14(16)17/h2-4,6-7,10,13,15H,1,5,8-9H2
InChIKeyCRRNFNBNKNPAJW-UHFFFAOYSA-N
XLogP1.06
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(hydroxymethyl)pent-4-enyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(hydroxymethyl)pent-4-enyl]-2-nitrobenzenesulfonamide (CID 164665720) is N-[2-(hydroxymethyl)pent-4-enyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(hydroxymethyl)pent-4-enyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(hydroxymethyl)pent-4-enyl]-2-nitrobenzenesulfonamide is C=CCC(CO)CNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(hydroxymethyl)pent-4-enyl]-2-nitrobenzenesulfonamide?
The InChIKey is CRRNFNBNKNPAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-2-5-10(9-15)8-13-20(18,19)12-7-4-3-6-11(12)14(16)17/h2-4,6-7,10,13,15H,1,5,8-9H2.
What are the key properties of N-[2-(hydroxymethyl)pent-4-enyl]-2-nitrobenzenesulfonamide?
N-[2-(hydroxymethyl)pent-4-enyl]-2-nitrobenzenesulfonamide has a molecular weight of 300.34 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)pent-4-enyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 164665720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).