N-(4-bromopentan-2-yl)-2-propylsulfonylaniline

C14H22BrNO2S — CID 113376687

IUPACN-(4-bromopentan-2-yl)-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1NC(C)CC(C)Br
InChIInChI=1S/C14H22BrNO2S/c1-4-9-19(17,18)14-8-6-5-7-13(14)16-12(3)10-11(2)15/h5-8,11-12,16H,4,9-10H2,1-3H3
InChIKeyZSLNVWZYWSBCTF-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.84
Rot. Bonds7

About N-(4-bromopentan-2-yl)-2-propylsulfonylaniline

N-(4-bromopentan-2-yl)-2-propylsulfonylaniline (PubChem CID 113376687) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is N-(4-bromopentan-2-yl)-2-propylsulfonylaniline.

Molecular Properties

Compound NameN-(4-bromopentan-2-yl)-2-propylsulfonylaniline
PubChem CID113376687
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC NameN-(4-bromopentan-2-yl)-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1NC(C)CC(C)Br
InChIInChI=1S/C14H22BrNO2S/c1-4-9-19(17,18)14-8-6-5-7-13(14)16-12(3)10-11(2)15/h5-8,11-12,16H,4,9-10H2,1-3H3
InChIKeyZSLNVWZYWSBCTF-UHFFFAOYSA-N
XLogP3.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-propylsulfonylanilino)hexanoic acid
CID 82846703
N-ethyl-2-propylsulfonylaniline
CID 43453634
3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid
CID 65226606
2-(2-propylsulfonylanilino)hexanoic acid
CID 43470254
2-propylsulfonyl-N-prop-2-ynylaniline
CID 62141091
1-cyclopentyl-N-(2-propylsulfonylphenyl)ethane-1,2-diamine
CID 106738112
3-methyl-4-(2-propylsulfonylanilino)butan-1-ol
CID 66107946
2-ethylsulfonyl-N-(3-methylbutan-2-yl)aniline
CID 43453587
2-(2-propylsulfonylanilino)acetic acid
CID 43453612
N-butan-2-yl-2-propylsulfonylbenzamide
CID 17224858
3-[(2-propylsulfonylanilino)methyl]hexan-1-ol
CID 106115691
N-methyl-1-(2-propylsulfonylphenyl)propan-2-amine
CID 63199727

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentan-2-yl)-2-propylsulfonylaniline?
The IUPAC name of N-(4-bromopentan-2-yl)-2-propylsulfonylaniline (CID 113376687) is N-(4-bromopentan-2-yl)-2-propylsulfonylaniline.
What is the SMILES notation for N-(4-bromopentan-2-yl)-2-propylsulfonylaniline?
The canonical SMILES for N-(4-bromopentan-2-yl)-2-propylsulfonylaniline is CCCS(=O)(=O)c1ccccc1NC(C)CC(C)Br.
What is the InChIKey of N-(4-bromopentan-2-yl)-2-propylsulfonylaniline?
The InChIKey is ZSLNVWZYWSBCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-4-9-19(17,18)14-8-6-5-7-13(14)16-12(3)10-11(2)15/h5-8,11-12,16H,4,9-10H2,1-3H3.
What are the key properties of N-(4-bromopentan-2-yl)-2-propylsulfonylaniline?
N-(4-bromopentan-2-yl)-2-propylsulfonylaniline has a molecular weight of 348.31 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromopentan-2-yl)-2-propylsulfonylaniline is sourced from PubChem (CID 113376687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).