N-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide

C13H19BrN2O4S — CID 106441772

IUPACN-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(C)CCCBr)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19BrN2O4S/c1-9-8-10(2)13(11(3)12(9)16(17)18)21(19,20)15(4)7-5-6-14/h8H,5-7H2,1-4H3
InChIKeyGMPQVPRDKKKWFV-UHFFFAOYSA-N
MW379.28 g/mol
LogP2.93
Rot. Bonds6

About N-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide

N-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide (PubChem CID 106441772) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is N-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide
PubChem CID106441772
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC NameN-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(C)CCCBr)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19BrN2O4S/c1-9-8-10(2)13(11(3)12(9)16(17)18)21(19,20)15(4)7-5-6-14/h8H,5-7H2,1-4H3
InChIKeyGMPQVPRDKKKWFV-UHFFFAOYSA-N
XLogP2.93
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 52.93
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

2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide
CID 2898714
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
1-((2,4,6-Trimethyl-3-nitrophenyl)sulfonyl)piperidine
CID 2849274
Cambridge id 5493712
CID 2849323
2,4,6-Trimethyl-3-nitrobenzene-1-sulfonyl chloride
CID 14919141
Methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate
CID 139246292
2,4,6-Trimethyl-3-nitrobenzenesulfonyl fluoride
CID 12936050
4-fluoro-N,2-dimethyl-5-nitro-N-pentylbenzenesulfonamide
CID 80163435
N-butyl-4-fluoro-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 80166161
4-fluoro-2,6-dimethyl-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzenesulfonamide
CID 105693030
4-fluoro-2,6-dimethyl-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
CID 106186652
4-fluoro-N,N,2,6-tetramethyl-3-nitrobenzenesulfonamide
CID 107326378

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide (CID 106441772) is N-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(C)CCCBr)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide?
The InChIKey is GMPQVPRDKKKWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-9-8-10(2)13(11(3)12(9)16(17)18)21(19,20)15(4)7-5-6-14/h8H,5-7H2,1-4H3.
What are the key properties of N-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide?
N-(3-bromopropyl)-N,2,4,6-tetramethyl-3-nitrobenzenesulfonamide has a molecular weight of 379.28 g/mol, XLogP of 2.93, 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,2,4,6-tetramethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 106441772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).