4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide

C10H11N5O5S — CID 106407782

IUPAC4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(N)c([N+](=O)[O-])cc1S(=O)(=O)NCc1ncon1
InChIInChI=1S/C10H11N5O5S/c1-6-2-7(11)8(15(16)17)3-9(6)21(18,19)13-4-10-12-5-20-14-10/h2-3,5,13H,4,11H2,1H3
InChIKeySMJXJNFQESFJLL-UHFFFAOYSA-N
MW313.30 g/mol
LogP0.35
Rot. Bonds5

About 4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide

4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide (PubChem CID 106407782) has the molecular formula C10H11N5O5S and a molecular weight of 313.30 g/mol. Its IUPAC name is 4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
PubChem CID106407782
Molecular FormulaC10H11N5O5S
Molecular Weight313.30 g/mol
Exact Mass313.05
IUPAC Name4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(N)c([N+](=O)[O-])cc1S(=O)(=O)NCc1ncon1
InChIInChI=1S/C10H11N5O5S/c1-6-2-7(11)8(15(16)17)3-9(6)21(18,19)13-4-10-12-5-20-14-10/h2-3,5,13H,4,11H2,1H3
InChIKeySMJXJNFQESFJLL-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

5-(aminomethyl)-2,4-dimethyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106411081
5-amino-2-fluoro-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106392187
5-amino-2-methoxy-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106392145
2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106407846
4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 104765425
5-amino-2,4-dimethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106392075
2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide
CID 82913703
2-amino-5-chloro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106392142
4-cyano-2-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106399140
5-amino-2-bromo-4-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106392188
4-amino-3-chloro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106402302
5-amino-2,3-difluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106392115

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide (CID 106407782) is 4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide is Cc1cc(N)c([N+](=O)[O-])cc1S(=O)(=O)NCc1ncon1.
What is the InChIKey of 4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide?
The InChIKey is SMJXJNFQESFJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O5S/c1-6-2-7(11)8(15(16)17)3-9(6)21(18,19)13-4-10-12-5-20-14-10/h2-3,5,13H,4,11H2,1H3.
What are the key properties of 4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide?
4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide 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-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106407782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).