5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide

C11H15BrN2O4S2 — CID 115638728

IUPAC5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide
SMILESCSCCCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O4S2/c1-19-7-3-2-6-13-20(17,18)11-8-9(12)4-5-10(11)14(15)16/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyJLBJRTUSFDUABE-UHFFFAOYSA-N
MW383.29 g/mol
LogP2.78
Rot. Bonds8

About 5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide

5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide (PubChem CID 115638728) has the molecular formula C11H15BrN2O4S2 and a molecular weight of 383.29 g/mol. Its IUPAC name is 5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide
PubChem CID115638728
Molecular FormulaC11H15BrN2O4S2
Molecular Weight383.29 g/mol
Exact Mass381.97
IUPAC Name5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide
SMILESCSCCCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O4S2/c1-19-7-3-2-6-13-20(17,18)11-8-9(12)4-5-10(11)14(15)16/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyJLBJRTUSFDUABE-UHFFFAOYSA-N
XLogP2.78
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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': 'Aliphatic_long_chain', '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

N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 120583812
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 104922244
5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid
CID 61063298
4-bromo-2-chloro-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 113238999
5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115638852
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778
2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
CID 83110096
5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63960993
2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 61016948
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide (CID 115638728) is 5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide is CSCCCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide?
The InChIKey is JLBJRTUSFDUABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S2/c1-19-7-3-2-6-13-20(17,18)11-8-9(12)4-5-10(11)14(15)16/h4-5,8,13H,2-3,6-7H2,1H3.
What are the key properties of 5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide?
5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide has a molecular weight of 383.29 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115638728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).