N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide

C10H14N2O4S — CID 60640313

IUPACN-(4-methyl-3-nitrophenyl)propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O4S/c1-3-6-17(15,16)11-9-5-4-8(2)10(7-9)12(13)14/h4-5,7,11H,3,6H2,1-2H3
InChIKeyNZABICNQTDHQBI-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.05
Rot. Bonds5

About N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide

N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide (PubChem CID 60640313) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)propane-1-sulfonamide
PubChem CID60640313
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC NameN-(4-methyl-3-nitrophenyl)propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O4S/c1-3-6-17(15,16)11-9-5-4-8(2)10(7-9)12(13)14/h4-5,7,11H,3,6H2,1-2H3
InChIKeyNZABICNQTDHQBI-UHFFFAOYSA-N
XLogP2.05
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
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-(3-methyl-4-nitrophenyl)ethanesulfonamide
CID 64584965
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22775049
2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide
CID 43101338
2-chloro-N-(4-methyl-3-nitrophenyl)pyrimidine-5-sulfonamide
CID 43456451
N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide
CID 106337440
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide
CID 63333882
2-methyl-4-(propylsulfonylamino)benzenesulfonamide
CID 43134191
N-(4-methyl-3-nitrophenyl)-1H-pyrazole-4-sulfonamide
CID 54937260

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide (CID 60640313) is N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide?
The InChIKey is NZABICNQTDHQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-3-6-17(15,16)11-9-5-4-8(2)10(7-9)12(13)14/h4-5,7,11H,3,6H2,1-2H3.
What are the key properties of N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide?
N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide has a molecular weight of 258.30 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide is sourced from PubChem (CID 60640313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).