2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide

C14H23BrN2O2S — CID 114364335

IUPAC2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cc(C)c(Br)c(S(=O)(=O)NC(C)C)c1
InChIInChI=1S/C14H23BrN2O2S/c1-5-6-16-9-12-7-11(4)14(15)13(8-12)20(18,19)17-10(2)3/h7-8,10,16-17H,5-6,9H2,1-4H3
InChIKeyIIGSHKCIANNTPB-UHFFFAOYSA-N
MW363.32 g/mol
LogP2.94
Rot. Bonds7

About 2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide

2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide (PubChem CID 114364335) has the molecular formula C14H23BrN2O2S and a molecular weight of 363.32 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide
PubChem CID114364335
Molecular FormulaC14H23BrN2O2S
Molecular Weight363.32 g/mol
Exact Mass362.07
IUPAC Name2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cc(C)c(Br)c(S(=O)(=O)NC(C)C)c1
InChIInChI=1S/C14H23BrN2O2S/c1-5-6-16-9-12-7-11(4)14(15)13(8-12)20(18,19)17-10(2)3/h7-8,10,16-17H,5-6,9H2,1-4H3
InChIKeyIIGSHKCIANNTPB-UHFFFAOYSA-N
XLogP2.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 52.94
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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Related Compounds

2-bromo-5-(ethylaminomethyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106030105
2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentan-3-ylbenzenesulfonamide
CID 106032235
2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide
CID 106058377
2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 114363935
2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide
CID 106024958
2-bromo-5-(ethylaminomethyl)-3-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031579
5-(aminomethyl)-2-bromo-N-(3-ethylpentan-2-yl)-3-methylbenzenesulfonamide
CID 106063379
2-bromo-5-[(cyclopropylamino)methyl]-3-methyl-N-propylbenzenesulfonamide
CID 114364308
2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide
CID 106079818
2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 114363768
2-methyl-N-(2-methylsulfanylpropyl)-5-(propylaminomethyl)benzenesulfonamide
CID 106077729
5-(aminomethyl)-2-bromo-N-(1-cyclopentylethyl)-3-methylbenzenesulfonamide
CID 106066144

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide (CID 114364335) is 2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide is CCCNCc1cc(C)c(Br)c(S(=O)(=O)NC(C)C)c1.
What is the InChIKey of 2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide?
The InChIKey is IIGSHKCIANNTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S/c1-5-6-16-9-12-7-11(4)14(15)13(8-12)20(18,19)17-10(2)3/h7-8,10,16-17H,5-6,9H2,1-4H3.
What are the key properties of 2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide?
2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide has a molecular weight of 363.32 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 114364335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).