5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide

C11H15BrN2O4S2 — CID 115638825

IUPAC5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O4S2/c1-8(7-19-3)13(2)20(17,18)11-6-9(12)4-5-10(11)14(15)16/h4-6,8H,7H2,1-3H3
InChIKeyYFSBDLIBUVTPJM-UHFFFAOYSA-N
MW383.29 g/mol
LogP2.73
Rot. Bonds6

About 5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide

5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide (PubChem CID 115638825) has the molecular formula C11H15BrN2O4S2 and a molecular weight of 383.29 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide
PubChem CID115638825
Molecular FormulaC11H15BrN2O4S2
Molecular Weight383.29 g/mol
Exact Mass381.97
IUPAC Name5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O4S2/c1-8(7-19-3)13(2)20(17,18)11-6-9(12)4-5-10(11)14(15)16/h4-6,8H,7H2,1-3H3
InChIKeyYFSBDLIBUVTPJM-UHFFFAOYSA-N
XLogP2.73
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
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-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 63224473
4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide
CID 115967662
5-bromo-N-butyl-N-methyl-2-nitrobenzenesulfonamide
CID 54902614
5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115638852
5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide
CID 113356111
5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide
CID 78983210
5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide
CID 115638728
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide
CID 115632061
5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854791
5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763706
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide (CID 115638825) is 5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide is CSCC(C)N(C)S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide?
The InChIKey is YFSBDLIBUVTPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S2/c1-8(7-19-3)13(2)20(17,18)11-6-9(12)4-5-10(11)14(15)16/h4-6,8H,7H2,1-3H3.
What are the key properties of 5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide?
5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide has a molecular weight of 383.29 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115638825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).