N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide

C12H19N3O4S — CID 115302833

IUPACN-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide
SMILESCNCC(C)CNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H19N3O4S/c1-10(7-13-2)8-14-20(18,19)9-11-3-5-12(6-4-11)15(16)17/h3-6,10,13-14H,7-9H2,1-2H3
InChIKeyKNIHGSWIVCRXHD-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.87
Rot. Bonds8

About N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide

N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide (PubChem CID 115302833) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide
PubChem CID115302833
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide
SMILESCNCC(C)CNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H19N3O4S/c1-10(7-13-2)8-14-20(18,19)9-11-3-5-12(6-4-11)15(16)17/h3-6,10,13-14H,7-9H2,1-2H3
InChIKeyKNIHGSWIVCRXHD-UHFFFAOYSA-N
XLogP0.87
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-aminopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63732751
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide
CID 119976062
2-hydroxy-3-[(4-nitrophenyl)methylsulfonylamino]propanamide
CID 107258388
1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
CID 58956310
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 28523651
N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 66169697
2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 167887981
1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide
CID 115302875
N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide
CID 52504590
2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide
CID 61132756
N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63297230

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide (CID 115302833) is N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide is CNCC(C)CNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide?
The InChIKey is KNIHGSWIVCRXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-10(7-13-2)8-14-20(18,19)9-11-3-5-12(6-4-11)15(16)17/h3-6,10,13-14H,7-9H2,1-2H3.
What are the key properties of N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide?
N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 115302833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).