N-methyl-5-nitro-2-(octylamino)benzenesulfonamide

C15H25N3O4S — CID 155167950

IUPACN-methyl-5-nitro-2-(octylamino)benzenesulfonamide
SMILESCCCCCCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC
InChIInChI=1S/C15H25N3O4S/c1-3-4-5-6-7-8-11-17-14-10-9-13(18(19)20)12-15(14)23(21,22)16-2/h9-10,12,16-17H,3-8,11H2,1-2H3
InChIKeyHYTLORRRLIOMRO-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.28
Rot. Bonds11

About N-methyl-5-nitro-2-(octylamino)benzenesulfonamide

N-methyl-5-nitro-2-(octylamino)benzenesulfonamide (PubChem CID 155167950) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-methyl-5-nitro-2-(octylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-5-nitro-2-(octylamino)benzenesulfonamide
PubChem CID155167950
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC NameN-methyl-5-nitro-2-(octylamino)benzenesulfonamide
SMILESCCCCCCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC
InChIInChI=1S/C15H25N3O4S/c1-3-4-5-6-7-8-11-17-14-10-9-13(18(19)20)12-15(14)23(21,22)16-2/h9-10,12,16-17H,3-8,11H2,1-2H3
InChIKeyHYTLORRRLIOMRO-UHFFFAOYSA-N
XLogP3.28
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methyl-5-nitro-2-(octylamino)benzenesulfonamide?
The IUPAC name of N-methyl-5-nitro-2-(octylamino)benzenesulfonamide (CID 155167950) is N-methyl-5-nitro-2-(octylamino)benzenesulfonamide.
What is the SMILES notation for N-methyl-5-nitro-2-(octylamino)benzenesulfonamide?
The canonical SMILES for N-methyl-5-nitro-2-(octylamino)benzenesulfonamide is CCCCCCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC.
What is the InChIKey of N-methyl-5-nitro-2-(octylamino)benzenesulfonamide?
The InChIKey is HYTLORRRLIOMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-3-4-5-6-7-8-11-17-14-10-9-13(18(19)20)12-15(14)23(21,22)16-2/h9-10,12,16-17H,3-8,11H2,1-2H3.
What are the key properties of N-methyl-5-nitro-2-(octylamino)benzenesulfonamide?
N-methyl-5-nitro-2-(octylamino)benzenesulfonamide has a molecular weight of 343.45 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-2-(octylamino)benzenesulfonamide is sourced from PubChem (CID 155167950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).