2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide

C11H17N3O4S — CID 47464103

IUPAC2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide
SMILESCC(C)CN(C)c1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C11H17N3O4S/c1-8(2)7-13(3)10-5-4-9(14(15)16)6-11(10)19(12,17)18/h4-6,8H,7H2,1-3H3,(H2,12,17,18)
InChIKeyQDZQRVLJEBUGBF-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.33
Rot. Bonds5

About 2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide

2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide (PubChem CID 47464103) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide
PubChem CID47464103
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide
SMILESCC(C)CN(C)c1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C11H17N3O4S/c1-8(2)7-13(3)10-5-4-9(14(15)16)6-11(10)19(12,17)18/h4-6,8H,7H2,1-3H3,(H2,12,17,18)
InChIKeyQDZQRVLJEBUGBF-UHFFFAOYSA-N
XLogP1.33
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-N-methyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 62143955
2-(3-methylbutoxy)-5-nitrobenzenesulfonamide
CID 43342318
2-(2-methylpropoxy)-5-nitrobenzenesulfonamide
CID 43164364
2-(4-methylpentoxy)-5-nitrobenzenesulfonamide
CID 83157782
1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine
CID 62507801
N-[1-(dimethylamino)propan-2-yl]-2-hydrazinyl-5-nitrobenzenesulfonamide
CID 82939806
2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
CID 113224878
2-(3,3-dimethylbutanoyl)-5-nitrobenzenesulfonamide
CID 67958621
2-[methyl(2-pyridin-2-ylethyl)amino]-4-nitrobenzenesulfonamide
CID 133462710
3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile
CID 54949151
2-(dimethylamino)-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 47163635
methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate
CID 66092888

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide (CID 47464103) is 2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide is CC(C)CN(C)c1ccc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide?
The InChIKey is QDZQRVLJEBUGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-8(2)7-13(3)10-5-4-9(14(15)16)6-11(10)19(12,17)18/h4-6,8H,7H2,1-3H3,(H2,12,17,18).
What are the key properties of 2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide?
2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 47464103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).