5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide

C10H13BrN2O5S2 — CID 115763706

IUPAC5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
SMILESCC(CNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])S(C)=O
InChIInChI=1S/C10H13BrN2O5S2/c1-7(19(2)16)6-12-20(17,18)10-5-8(11)3-4-9(10)13(14)15/h3-5,7,12H,6H2,1-2H3
InChIKeyRONAVFBHJCUEFW-UHFFFAOYSA-N
MW385.26 g/mol
LogP1.40
Rot. Bonds6

About 5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide

5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide (PubChem CID 115763706) has the molecular formula C10H13BrN2O5S2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
PubChem CID115763706
Molecular FormulaC10H13BrN2O5S2
Molecular Weight385.26 g/mol
Exact Mass383.94
IUPAC Name5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
SMILESCC(CNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])S(C)=O
InChIInChI=1S/C10H13BrN2O5S2/c1-7(19(2)16)6-12-20(17,18)10-5-8(11)3-4-9(10)13(14)15/h3-5,7,12H,6H2,1-2H3
InChIKeyRONAVFBHJCUEFW-UHFFFAOYSA-N
XLogP1.40
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 51.40
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

4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide
CID 115967741
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778
3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763672
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide
CID 115763681
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
3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline
CID 103846785
N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 120583812
5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide
CID 115638728
5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 61016849

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide (CID 115763706) is 5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide is CC(CNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])S(C)=O.
What is the InChIKey of 5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide?
The InChIKey is RONAVFBHJCUEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O5S2/c1-7(19(2)16)6-12-20(17,18)10-5-8(11)3-4-9(10)13(14)15/h3-5,7,12H,6H2,1-2H3.
What are the key properties of 5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide?
5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide has a molecular weight of 385.26 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115763706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).