N-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide

C10H15BrN2O2S — CID 86780588

IUPACN-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCN)cc1Br
InChIInChI=1S/C10H15BrN2O2S/c1-8-3-4-9(7-10(8)11)16(14,15)13-6-2-5-12/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyZMDIBUCORPLOQB-UHFFFAOYSA-N
MW307.21 g/mol
LogP1.38
Rot. Bonds5

About N-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide

N-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide (PubChem CID 86780588) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide
PubChem CID86780588
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC NameN-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCN)cc1Br
InChIInChI=1S/C10H15BrN2O2S/c1-8-3-4-9(7-10(8)11)16(14,15)13-6-2-5-12/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyZMDIBUCORPLOQB-UHFFFAOYSA-N
XLogP1.38
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide (CID 86780588) is N-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCN)cc1Br.
What is the InChIKey of N-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide?
The InChIKey is ZMDIBUCORPLOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S/c1-8-3-4-9(7-10(8)11)16(14,15)13-6-2-5-12/h3-4,7,13H,2,5-6,12H2,1H3.
What are the key properties of N-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide?
N-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide has a molecular weight of 307.21 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide is sourced from PubChem (CID 86780588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).