N-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide

C13H21N5O2S — CID 106018145

IUPACN-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCCn2ccnc2)c[nH]1
InChIInChI=1S/C13H21N5O2S/c1-2-3-14-9-12-8-13(10-16-12)21(19,20)17-5-7-18-6-4-15-11-18/h4,6,8,10-11,14,16-17H,2-3,5,7,9H2,1H3
InChIKeyORWPGZIAFVPAIQ-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.69
Rot. Bonds9

About N-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide

N-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide (PubChem CID 106018145) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide
PubChem CID106018145
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC NameN-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCCn2ccnc2)c[nH]1
InChIInChI=1S/C13H21N5O2S/c1-2-3-14-9-12-8-13(10-16-12)21(19,20)17-5-7-18-6-4-15-11-18/h4,6,8,10-11,14,16-17H,2-3,5,7,9H2,1H3
InChIKeyORWPGZIAFVPAIQ-UHFFFAOYSA-N
XLogP0.69
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[methyl(propan-2-yl)amino]ethyl]-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106055691
N-(2-imidazol-1-ylethyl)-2-(propylamino)pyridine-4-sulfonamide
CID 62151053
5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide
CID 106068070
N-(2-imidazol-1-ylethyl)-2-(propylamino)benzenesulfonamide
CID 62153349
5-(ethylaminomethyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-sulfonamide
CID 106049758
3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018089
5-(propylaminomethyl)-N-pyridin-2-yl-1H-pyrrole-3-sulfonamide
CID 106082564
4-amino-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324479
5-(ethylaminomethyl)-N-(2-thiomorpholin-4-ylethyl)-1H-pyrrole-3-sulfonamide
CID 106327409
N-(6-methyl-3-pyridinyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106073264
5-(ethylamino)-N-(3-imidazol-1-ylpropyl)pyridine-3-sulfonamide
CID 94963622
4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106018108

Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide?
The IUPAC name of N-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide (CID 106018145) is N-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for N-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide?
The canonical SMILES for N-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide is CCCNCc1cc(S(=O)(=O)NCCn2ccnc2)c[nH]1.
What is the InChIKey of N-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide?
The InChIKey is ORWPGZIAFVPAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-2-3-14-9-12-8-13(10-16-12)21(19,20)17-5-7-18-6-4-15-11-18/h4,6,8,10-11,14,16-17H,2-3,5,7,9H2,1H3.
What are the key properties of N-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide?
N-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide has a molecular weight of 311.41 g/mol, XLogP of 0.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 106018145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).