N-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide

C12H17BrN2O4S — CID 106441679

IUPACN-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CCCBr)cc([N+](=O)[O-])c1C
InChIInChI=1S/C12H17BrN2O4S/c1-9-7-11(8-12(10(9)2)15(16)17)20(18,19)14(3)6-4-5-13/h7-8H,4-6H2,1-3H3
InChIKeyIBJNKQQGEHJULC-UHFFFAOYSA-N
MW365.25 g/mol
LogP2.62
Rot. Bonds6

About N-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide

N-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide (PubChem CID 106441679) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is N-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
PubChem CID106441679
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC NameN-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CCCBr)cc([N+](=O)[O-])c1C
InChIInChI=1S/C12H17BrN2O4S/c1-9-7-11(8-12(10(9)2)15(16)17)20(18,19)14(3)6-4-5-13/h7-8H,4-6H2,1-3H3
InChIKeyIBJNKQQGEHJULC-UHFFFAOYSA-N
XLogP2.62
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
CID 62688255
N-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide
CID 106441772
4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide
CID 115421903
N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
CID 63224650
4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide
CID 115887101
4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
CID 43295273
N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 106441866
N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 60779176
3-amino-N-[3-(dimethylamino)propyl]-N,4,5-trimethylbenzenesulfonamide
CID 63695661
3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide (CID 106441679) is N-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)CCCBr)cc([N+](=O)[O-])c1C.
What is the InChIKey of N-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide?
The InChIKey is IBJNKQQGEHJULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S/c1-9-7-11(8-12(10(9)2)15(16)17)20(18,19)14(3)6-4-5-13/h7-8H,4-6H2,1-3H3.
What are the key properties of N-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide?
N-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide has a molecular weight of 365.25 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 106441679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).