3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide

C12H19N3O5S — CID 82847437

IUPAC3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
SMILESCOCC(NS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1)C(C)C
InChIInChI=1S/C12H19N3O5S/c1-8(2)11(7-20-3)14-21(18,19)9-4-5-12(15(16)17)10(13)6-9/h4-6,8,11,14H,7,13H2,1-3H3
InChIKeyKLXCNRMTJDZSDT-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.13
Rot. Bonds7

About 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide

3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 82847437) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
PubChem CID82847437
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
SMILESCOCC(NS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1)C(C)C
InChIInChI=1S/C12H19N3O5S/c1-8(2)11(7-20-3)14-21(18,19)9-4-5-12(15(16)17)10(13)6-9/h4-6,8,11,14H,7,13H2,1-3H3
InChIKeyKLXCNRMTJDZSDT-UHFFFAOYSA-N
XLogP1.13
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 82847707
3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide
CID 65053084
3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 82845812
3-hydrazinyl-N-(1-methoxypropan-2-yl)-4-nitrobenzenesulfonamide
CID 82854516
3-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 106068777
4-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide
CID 106919463
2-[(3-amino-4-nitrophenyl)sulfonylamino]-N-ethylpropanamide
CID 82846047
3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82845821
3-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65047904
3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283475
3-hydroxy-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 81258377
N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide
CID 65192675

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide (CID 82847437) is 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide is COCC(NS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1)C(C)C.
What is the InChIKey of 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is KLXCNRMTJDZSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-8(2)11(7-20-3)14-21(18,19)9-4-5-12(15(16)17)10(13)6-9/h4-6,8,11,14H,7,13H2,1-3H3.
What are the key properties of 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide?
3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82847437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).