4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide

C10H11N5O5S — CID 106407733

IUPAC4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc(N)cc2[N+](=O)[O-])no1
InChIInChI=1S/C10H11N5O5S/c1-6-13-10(14-20-6)5-12-21(18,19)9-3-2-7(11)4-8(9)15(16)17/h2-4,12H,5,11H2,1H3
InChIKeyYNSMJHBXKJIIFJ-UHFFFAOYSA-N
MW313.30 g/mol
LogP0.35
Rot. Bonds5

About 4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide

4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 106407733) has the molecular formula C10H11N5O5S and a molecular weight of 313.30 g/mol. Its IUPAC name is 4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide
PubChem CID106407733
Molecular FormulaC10H11N5O5S
Molecular Weight313.30 g/mol
Exact Mass313.05
IUPAC Name4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc(N)cc2[N+](=O)[O-])no1
InChIInChI=1S/C10H11N5O5S/c1-6-13-10(14-20-6)5-12-21(18,19)9-3-2-7(11)4-8(9)15(16)17/h2-4,12H,5,11H2,1H3
InChIKeyYNSMJHBXKJIIFJ-UHFFFAOYSA-N
XLogP0.35
TPSA154.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-amino-4-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106391941
3-amino-1-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonamide
CID 114182877
3-amino-2,4-dichloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106391987
4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 62143223
4-amino-2-methoxy-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106413600
3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
CID 103703220
4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide
CID 114944051
3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 106399412
4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148379
2-hydrazinyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106401506
4-amino-2-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106407917
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]naphthalene-1-sulfonamide
CID 103740945

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide (CID 106407733) is 4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide is Cc1nc(CNS(=O)(=O)c2ccc(N)cc2[N+](=O)[O-])no1.
What is the InChIKey of 4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is YNSMJHBXKJIIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O5S/c1-6-13-10(14-20-6)5-12-21(18,19)9-3-2-7(11)4-8(9)15(16)17/h2-4,12H,5,11H2,1H3.
What are the key properties of 4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide?
4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 313.30 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 106407733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).