N-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline

C13H17N3O2S — CID 64530090

IUPACN-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccc(NCc2ncc[nH]2)cc1
InChIInChI=1S/C13H17N3O2S/c1-2-9-19(17,18)12-5-3-11(4-6-12)16-10-13-14-7-8-15-13/h3-8,16H,2,9-10H2,1H3,(H,14,15)
InChIKeyMZTINRLUZKHUBN-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.21
Rot. Bonds6

About N-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline

N-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline (PubChem CID 64530090) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline
PubChem CID64530090
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccc(NCc2ncc[nH]2)cc1
InChIInChI=1S/C13H17N3O2S/c1-2-9-19(17,18)12-5-3-11(4-6-12)16-10-13-14-7-8-15-13/h3-8,16H,2,9-10H2,1H3,(H,14,15)
InChIKeyMZTINRLUZKHUBN-UHFFFAOYSA-N
XLogP2.21
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline
CID 43453453
4-[(4-propylsulfonylanilino)methyl]aniline
CID 60874910
N-butyl-4-propylsulfonylaniline
CID 43453437
N-(2-chloroethyl)-4-propylsulfonylaniline
CID 65030404
N-[(5-methylfuran-2-yl)methyl]-4-propylsulfonylaniline
CID 62524394
N-(4-propylsulfonylphenyl)hydroxylamine
CID 130500550
4-amino-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64518015
4-fluoro-N-(1H-imidazol-2-ylmethyl)-3-methylaniline
CID 62809674
N-tert-butyl-2-(4-propylsulfonylanilino)acetamide
CID 115356865
4-acetyl-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64529323
4-(4-propylsulfonylanilino)butan-1-ol
CID 106842632
4-amino-3-(1H-imidazol-2-ylmethylamino)-N,N-dimethylbenzenesulfonamide
CID 82901093

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline (CID 64530090) is N-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline is CCCS(=O)(=O)c1ccc(NCc2ncc[nH]2)cc1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline?
The InChIKey is MZTINRLUZKHUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-2-9-19(17,18)12-5-3-11(4-6-12)16-10-13-14-7-8-15-13/h3-8,16H,2,9-10H2,1H3,(H,14,15).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline?
N-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline has a molecular weight of 279.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline is sourced from PubChem (CID 64530090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).