1-(3-azidopropylsulfonyl)-4-nitrobenzene

C9H10N4O4S — CID 59154680

IUPAC1-(3-azidopropylsulfonyl)-4-nitrobenzene
SMILES[N-]=[N+]=NCCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N4O4S/c10-12-11-6-1-7-18(16,17)9-4-2-8(3-5-9)13(14)15/h2-5H,1,6-7H2
InChIKeyOJDZRJZZDGAMNS-UHFFFAOYSA-N
MW270.27 g/mol
LogP2.07
Rot. Bonds6

About 1-(3-azidopropylsulfonyl)-4-nitrobenzene

1-(3-azidopropylsulfonyl)-4-nitrobenzene (PubChem CID 59154680) has the molecular formula C9H10N4O4S and a molecular weight of 270.27 g/mol. Its IUPAC name is 1-(3-azidopropylsulfonyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(3-azidopropylsulfonyl)-4-nitrobenzene
PubChem CID59154680
Molecular FormulaC9H10N4O4S
Molecular Weight270.27 g/mol
Exact Mass270.04
IUPAC Name1-(3-azidopropylsulfonyl)-4-nitrobenzene
SMILES[N-]=[N+]=NCCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N4O4S/c10-12-11-6-1-7-18(16,17)9-4-2-8(3-5-9)13(14)15/h2-5H,1,6-7H2
InChIKeyOJDZRJZZDGAMNS-UHFFFAOYSA-N
XLogP2.07
TPSA126.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-azidopropylsulfonyl)-4-methylbenzene
CID 61397135
1-(4-azidobutyl)-4-nitrobenzene
CID 59154539
1-(3-bromopropylsulfonyl)-4-nitrobenzene
CID 43439252
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
4-(3-azidopropylsulfonyl)-1,2-difluorobenzene
CID 61397032
1-(3-azidopropylsulfanyl)-4-nitrobenzene
CID 59154540
2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate
CID 138731853
1-(2-azidoethylsulfonyl)-4-bromobenzene
CID 61374961
N-(4-azidobutyl)-4-nitrobenzamide
CID 114182192
1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene
CID 59403771
1-(4-azidobutyl)-3-(4-nitrophenyl)urea
CID 106386947
1-(2-azidoethylsulfonyl)-4-methoxybenzene
CID 61396962

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropylsulfonyl)-4-nitrobenzene?
The IUPAC name of 1-(3-azidopropylsulfonyl)-4-nitrobenzene (CID 59154680) is 1-(3-azidopropylsulfonyl)-4-nitrobenzene.
What is the SMILES notation for 1-(3-azidopropylsulfonyl)-4-nitrobenzene?
The canonical SMILES for 1-(3-azidopropylsulfonyl)-4-nitrobenzene is [N-]=[N+]=NCCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(3-azidopropylsulfonyl)-4-nitrobenzene?
The InChIKey is OJDZRJZZDGAMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4S/c10-12-11-6-1-7-18(16,17)9-4-2-8(3-5-9)13(14)15/h2-5H,1,6-7H2.
What are the key properties of 1-(3-azidopropylsulfonyl)-4-nitrobenzene?
1-(3-azidopropylsulfonyl)-4-nitrobenzene has a molecular weight of 270.27 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropylsulfonyl)-4-nitrobenzene is sourced from PubChem (CID 59154680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).