1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide

C12H23N5O2S — CID 3071456

IUPAC1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide
SMILESCN1CCN(CCCNS(=O)(=O)c2cn(C)cn2)CC1
InChIInChI=1S/C12H23N5O2S/c1-15-6-8-17(9-7-15)5-3-4-14-20(18,19)12-10-16(2)11-13-12/h10-11,14H,3-9H2,1-2H3
InChIKeyRQJDYUMQDZMXGI-UHFFFAOYSA-N
MW301.42 g/mol
LogP-0.66
Rot. Bonds6

About 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide

1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide (PubChem CID 3071456) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide
PubChem CID3071456
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC Name1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide
SMILESCN1CCN(CCCNS(=O)(=O)c2cn(C)cn2)CC1
InChIInChI=1S/C12H23N5O2S/c1-15-6-8-17(9-7-15)5-3-4-14-20(18,19)12-10-16(2)11-13-12/h10-11,14H,3-9H2,1-2H3
InChIKeyRQJDYUMQDZMXGI-UHFFFAOYSA-N
XLogP-0.66
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide (CID 3071456) is 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide is CN1CCN(CCCNS(=O)(=O)c2cn(C)cn2)CC1.
What is the InChIKey of 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide?
The InChIKey is RQJDYUMQDZMXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-15-6-8-17(9-7-15)5-3-4-14-20(18,19)12-10-16(2)11-13-12/h10-11,14H,3-9H2,1-2H3.
What are the key properties of 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide?
1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide has a molecular weight of 301.42 g/mol, XLogP of -0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-sulfonamide is sourced from PubChem (CID 3071456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).