N-methyl-2-nitro-N-propylbenzenesulfonamide

C10H14N2O4S — CID 86867161

IUPACN-methyl-2-nitro-N-propylbenzenesulfonamide
SMILESCCCN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4S/c1-3-8-11(2)17(15,16)10-7-5-4-6-9(10)12(13)14/h4-7H,3,8H2,1-2H3
InChIKeyKXNHEMXPUWJARL-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.63
Rot. Bonds5

About N-methyl-2-nitro-N-propylbenzenesulfonamide

N-methyl-2-nitro-N-propylbenzenesulfonamide (PubChem CID 86867161) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is N-methyl-2-nitro-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-2-nitro-N-propylbenzenesulfonamide
PubChem CID86867161
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC NameN-methyl-2-nitro-N-propylbenzenesulfonamide
SMILESCCCN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4S/c1-3-8-11(2)17(15,16)10-7-5-4-6-9(10)12(13)14/h4-7H,3,8H2,1-2H3
InChIKeyKXNHEMXPUWJARL-UHFFFAOYSA-N
XLogP1.63
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide
CID 26544797
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid
CID 90041316
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 170372081
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 26941888
N-methoxy-N-[6-[methoxy(methyl)amino]hexyl]-2-nitrobenzenesulfonamide
CID 163792434
1-N,5-N-dimethyl-1-N,5-N-dipropylnaphthalene-1,5-disulfonamide
CID 54492944

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-N-propylbenzenesulfonamide?
The IUPAC name of N-methyl-2-nitro-N-propylbenzenesulfonamide (CID 86867161) is N-methyl-2-nitro-N-propylbenzenesulfonamide.
What is the SMILES notation for N-methyl-2-nitro-N-propylbenzenesulfonamide?
The canonical SMILES for N-methyl-2-nitro-N-propylbenzenesulfonamide is CCCN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-N-propylbenzenesulfonamide?
The InChIKey is KXNHEMXPUWJARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-3-8-11(2)17(15,16)10-7-5-4-6-9(10)12(13)14/h4-7H,3,8H2,1-2H3.
What are the key properties of N-methyl-2-nitro-N-propylbenzenesulfonamide?
N-methyl-2-nitro-N-propylbenzenesulfonamide has a molecular weight of 258.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-N-propylbenzenesulfonamide is sourced from PubChem (CID 86867161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).