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

C11H12BrN3O4S — CID 63224473

IUPAC5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCC(CC#N)N(C)S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrN3O4S/c1-8(5-6-13)14(2)20(18,19)11-7-9(12)3-4-10(11)15(16)17/h3-4,7-8H,5H2,1-2H3
InChIKeyIMOPVPHWRZHPBG-UHFFFAOYSA-N
MW362.21 g/mol
LogP2.28
Rot. Bonds5

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

5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 63224473) has the molecular formula C11H12BrN3O4S and a molecular weight of 362.21 g/mol. Its IUPAC name is 5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide
PubChem CID63224473
Molecular FormulaC11H12BrN3O4S
Molecular Weight362.21 g/mol
Exact Mass360.97
IUPAC Name5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCC(CC#N)N(C)S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrN3O4S/c1-8(5-6-13)14(2)20(18,19)11-7-9(12)3-4-10(11)15(16)17/h3-4,7-8H,5H2,1-2H3
InChIKeyIMOPVPHWRZHPBG-UHFFFAOYSA-N
XLogP2.28
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 52.28
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-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115638825
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860
5-amino-N-(1-cyanopropan-2-yl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80747421
N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 63228502
5-bromo-N-butyl-N-methyl-2-nitrobenzenesulfonamide
CID 54902614
N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 63225052
N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
CID 63224650
N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 63224457
4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide
CID 71997631
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
2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 63225760

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of 5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide (CID 63224473) is 5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide is CC(CC#N)N(C)S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is IMOPVPHWRZHPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4S/c1-8(5-6-13)14(2)20(18,19)11-7-9(12)3-4-10(11)15(16)17/h3-4,7-8H,5H2,1-2H3.
What are the key properties of 5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide?
5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 362.21 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 63224473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).