4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide

C14H18N4O5S — CID 133347499

IUPAC4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide
SMILESCc1noc(C)c1CCCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O5S/c1-9-12(10(2)23-17-9)4-3-7-16-13-6-5-11(24(15,21)22)8-14(13)18(19)20/h5-6,8,16H,3-4,7H2,1-2H3,(H2,15,21,22)
InChIKeyMDODXFVZXLOGPF-UHFFFAOYSA-N
MW354.39 g/mol
LogP1.89
Rot. Bonds7

About 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide

4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide (PubChem CID 133347499) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide
PubChem CID133347499
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC Name4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide
SMILESCc1noc(C)c1CCCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O5S/c1-9-12(10(2)23-17-9)4-3-7-16-13-6-5-11(24(15,21)22)8-14(13)18(19)20/h5-6,8,16H,3-4,7H2,1-2H3,(H2,15,21,22)
InChIKeyMDODXFVZXLOGPF-UHFFFAOYSA-N
XLogP1.89
TPSA141.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.89
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

1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone
CID 133347489
2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline
CID 133347618
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
CID 133388625
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 133434934
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
4-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 133390333
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline
CID 133347454
4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 133406249

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide (CID 133347499) is 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide is Cc1noc(C)c1CCCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide?
The InChIKey is MDODXFVZXLOGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5S/c1-9-12(10(2)23-17-9)4-3-7-16-13-6-5-11(24(15,21)22)8-14(13)18(19)20/h5-6,8,16H,3-4,7H2,1-2H3,(H2,15,21,22).
What are the key properties of 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide?
4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide has a molecular weight of 354.39 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133347499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).