N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide

C13H18N4O2S — CID 11702689

IUPACN-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCc2cnc(N)[nH]2)cc1
InChIInChI=1S/C13H18N4O2S/c1-10-4-6-12(7-5-10)20(18,19)16-8-2-3-11-9-15-13(14)17-11/h4-7,9,16H,2-3,8H2,1H3,(H3,14,15,17)
InChIKeyOXBCJFZOMDCHAO-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.21
Rot. Bonds6

About N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide

N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide (PubChem CID 11702689) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide
PubChem CID11702689
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCc2cnc(N)[nH]2)cc1
InChIInChI=1S/C13H18N4O2S/c1-10-4-6-12(7-5-10)20(18,19)16-8-2-3-11-9-15-13(14)17-11/h4-7,9,16H,2-3,8H2,1H3,(H3,14,15,17)
InChIKeyOXBCJFZOMDCHAO-UHFFFAOYSA-N
XLogP1.21
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
4-chloro-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 110666564
N-(4-fluorobutyl)-4-methylbenzenesulfonamide
CID 10933762
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
4-(4-methylphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]benzenesulfonamide
CID 90620838
3,4-dimethyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 110666567
N-[3-(3-benzylphenyl)propyl]-4-methylbenzenesulfonamide
CID 101038565
4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 14069626
4-methyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 138979627

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide (CID 11702689) is N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCc2cnc(N)[nH]2)cc1.
What is the InChIKey of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide?
The InChIKey is OXBCJFZOMDCHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-10-4-6-12(7-5-10)20(18,19)16-8-2-3-11-9-15-13(14)17-11/h4-7,9,16H,2-3,8H2,1H3,(H3,14,15,17).
What are the key properties of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide?
N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11702689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).