N-methyl-N-(4-nitro-2-nonoxyphenyl)methanesulfonamide

C17H28N2O5S — CID 11653632

IUPACN-methyl-N-(4-nitro-2-nonoxyphenyl)methanesulfonamide
SMILESCCCCCCCCCOc1cc([N+](=O)[O-])ccc1N(C)S(C)(=O)=O
InChIInChI=1S/C17H28N2O5S/c1-4-5-6-7-8-9-10-13-24-17-14-15(19(20)21)11-12-16(17)18(2)25(3,22)23/h11-12,14H,4-10,13H2,1-3H3
InChIKeyPNMMIVIDHSNQJJ-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.12
Rot. Bonds12

About N-methyl-N-(4-nitro-2-nonoxyphenyl)methanesulfonamide

N-methyl-N-(4-nitro-2-nonoxyphenyl)methanesulfonamide (PubChem CID 11653632) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-methyl-N-(4-nitro-2-nonoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-(4-nitro-2-nonoxyphenyl)methanesulfonamide
PubChem CID11653632
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC NameN-methyl-N-(4-nitro-2-nonoxyphenyl)methanesulfonamide
SMILESCCCCCCCCCOc1cc([N+](=O)[O-])ccc1N(C)S(C)(=O)=O
InChIInChI=1S/C17H28N2O5S/c1-4-5-6-7-8-9-10-13-24-17-14-15(19(20)21)11-12-16(17)18(2)25(3,22)23/h11-12,14H,4-10,13H2,1-3H3
InChIKeyPNMMIVIDHSNQJJ-UHFFFAOYSA-N
XLogP4.12
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
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-N-(4-nitro-2-nonoxyphenyl)methanesulfonamide?
The IUPAC name of N-methyl-N-(4-nitro-2-nonoxyphenyl)methanesulfonamide (CID 11653632) is N-methyl-N-(4-nitro-2-nonoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-methyl-N-(4-nitro-2-nonoxyphenyl)methanesulfonamide?
The canonical SMILES for N-methyl-N-(4-nitro-2-nonoxyphenyl)methanesulfonamide is CCCCCCCCCOc1cc([N+](=O)[O-])ccc1N(C)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-(4-nitro-2-nonoxyphenyl)methanesulfonamide?
The InChIKey is PNMMIVIDHSNQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-4-5-6-7-8-9-10-13-24-17-14-15(19(20)21)11-12-16(17)18(2)25(3,22)23/h11-12,14H,4-10,13H2,1-3H3.
What are the key properties of N-methyl-N-(4-nitro-2-nonoxyphenyl)methanesulfonamide?
N-methyl-N-(4-nitro-2-nonoxyphenyl)methanesulfonamide has a molecular weight of 372.49 g/mol, XLogP of 4.12, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-nitro-2-nonoxyphenyl)methanesulfonamide is sourced from PubChem (CID 11653632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).