5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide

C11H15BrN2O4S2 — CID 115638852

IUPAC5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
SMILESCSCCC(C)NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O4S2/c1-8(5-6-19-2)13-20(17,18)11-7-9(12)3-4-10(11)14(15)16/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyZNLHGAFHGQBUQS-UHFFFAOYSA-N
MW383.29 g/mol
LogP2.78
Rot. Bonds7

About 5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide

5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide (PubChem CID 115638852) has the molecular formula C11H15BrN2O4S2 and a molecular weight of 383.29 g/mol. Its IUPAC name is 5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
PubChem CID115638852
Molecular FormulaC11H15BrN2O4S2
Molecular Weight383.29 g/mol
Exact Mass381.97
IUPAC Name5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
SMILESCSCCC(C)NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O4S2/c1-8(5-6-19-2)13-20(17,18)11-7-9(12)3-4-10(11)14(15)16/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyZNLHGAFHGQBUQS-UHFFFAOYSA-N
XLogP2.78
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854791
5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide
CID 115632061
5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide
CID 115638728
methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate
CID 61051644
3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 114380197
5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115638825
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778
4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113476908
5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763706
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide
CID 62152733
5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 115650639

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide (CID 115638852) is 5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide is CSCCC(C)NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide?
The InChIKey is ZNLHGAFHGQBUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S2/c1-8(5-6-19-2)13-20(17,18)11-7-9(12)3-4-10(11)14(15)16/h3-4,7-8,13H,5-6H2,1-2H3.
What are the key properties of 5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide?
5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide has a molecular weight of 383.29 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115638852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).