N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide

C10H14N4O6S — CID 36729413

IUPACN-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O6S/c1-21(19,20)12-6-2-5-11-9-4-3-8(13(15)16)7-10(9)14(17)18/h3-4,7,11-12H,2,5-6H2,1H3
InChIKeyOPJDPTRSGMWFEH-UHFFFAOYSA-N
MW318.31 g/mol
LogP0.85
Rot. Bonds8

About N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide

N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide (PubChem CID 36729413) has the molecular formula C10H14N4O6S and a molecular weight of 318.31 g/mol. Its IUPAC name is N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
PubChem CID36729413
Molecular FormulaC10H14N4O6S
Molecular Weight318.31 g/mol
Exact Mass318.06
IUPAC NameN-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O6S/c1-21(19,20)12-6-2-5-11-9-4-3-8(13(15)16)7-10(9)14(17)18/h3-4,7,11-12H,2,5-6H2,1H3
InChIKeyOPJDPTRSGMWFEH-UHFFFAOYSA-N
XLogP0.85
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide
CID 107302314
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide
CID 106337440
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide
CID 36729613

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide?
The IUPAC name of N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide (CID 36729413) is N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide?
The InChIKey is OPJDPTRSGMWFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O6S/c1-21(19,20)12-6-2-5-11-9-4-3-8(13(15)16)7-10(9)14(17)18/h3-4,7,11-12H,2,5-6H2,1H3.
What are the key properties of N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide?
N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide has a molecular weight of 318.31 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide is sourced from PubChem (CID 36729413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).