N-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide

C14H22N4O5S — CID 46434224

IUPACN-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide
SMILESCN(CCCNC(=O)CCNc1ccccc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C14H22N4O5S/c1-17(24(2,22)23)11-5-9-16-14(19)8-10-15-12-6-3-4-7-13(12)18(20)21/h3-4,6-7,15H,5,8-11H2,1-2H3,(H,16,19)
InChIKeyHYBINOQAEWRVPM-UHFFFAOYSA-N
MW358.42 g/mol
LogP0.79
Rot. Bonds10

About N-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide

N-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide (PubChem CID 46434224) has the molecular formula C14H22N4O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide
PubChem CID46434224
Molecular FormulaC14H22N4O5S
Molecular Weight358.42 g/mol
Exact Mass358.13
IUPAC NameN-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide
SMILESCN(CCCNC(=O)CCNc1ccccc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C14H22N4O5S/c1-17(24(2,22)23)11-5-9-16-14(19)8-10-15-12-6-3-4-7-13(12)18(20)21/h3-4,6-7,15H,5,8-11H2,1-2H3,(H,16,19)
InChIKeyHYBINOQAEWRVPM-UHFFFAOYSA-N
XLogP0.79
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
CID 51328724
N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 16797640
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide
CID 51328296
2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278853
N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide
CID 60516197
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
N-[(1-hydroxycyclopentyl)methyl]-3-(2-nitroanilino)propanamide
CID 111331433
3-(1,3-dioxoisoindol-2-yl)-N-[3-[methyl(methylsulfonyl)amino]propyl]propanamide
CID 46480407
N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 55766229
N-[3-(dimethylamino)propyl]-2-(2-nitrophenyl)acetamide
CID 3387628

Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide (CID 46434224) is N-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide is CN(CCCNC(=O)CCNc1ccccc1[N+](=O)[O-])S(C)(=O)=O.
What is the InChIKey of N-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide?
The InChIKey is HYBINOQAEWRVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O5S/c1-17(24(2,22)23)11-5-9-16-14(19)8-10-15-12-6-3-4-7-13(12)18(20)21/h3-4,6-7,15H,5,8-11H2,1-2H3,(H,16,19).
What are the key properties of N-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide?
N-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide has a molecular weight of 358.42 g/mol, XLogP of 0.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 46434224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).