N-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide

C13H26N4O2S — CID 106017911

IUPACN-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)NCCCCS(=O)(=O)NCCc1nccn1C
InChIInChI=1S/C13H26N4O2S/c1-12(2)14-7-4-5-11-20(18,19)16-8-6-13-15-9-10-17(13)3/h9-10,12,14,16H,4-8,11H2,1-3H3
InChIKeySEYXZWUPQKFJLC-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.66
Rot. Bonds10

About N-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide

N-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide (PubChem CID 106017911) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
PubChem CID106017911
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC NameN-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)NCCCCS(=O)(=O)NCCc1nccn1C
InChIInChI=1S/C13H26N4O2S/c1-12(2)14-7-4-5-11-20(18,19)16-8-6-13-15-9-10-17(13)3/h9-10,12,14,16H,4-8,11H2,1-3H3
InChIKeySEYXZWUPQKFJLC-UHFFFAOYSA-N
XLogP0.66
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.66
H-Bond Donors ≤ 52
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-(1-methylimidazol-2-yl)ethyl]propane-1-sulfonamide
CID 62038834
5-(1-methylimidazol-2-yl)-N-propan-2-ylpentan-1-amine
CID 114532105
3-(cyclopropylamino)-N-[2-(1-methylimidazol-2-yl)ethyl]propane-1-sulfonamide
CID 106017944
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 80689549
N-(2-phenylethyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106060179
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-(propan-2-ylamino)ethanesulfonamide
CID 63024504
4-(propan-2-ylamino)-N-(1,3-thiazol-2-yl)butane-1-sulfonamide
CID 106031673
4-(1-methylimidazol-2-yl)-1-(propan-2-ylamino)butan-2-ol
CID 114532622
N-[2-(1-methylimidazol-2-yl)ethyl]-1-(3-methylpyrazin-2-yl)ethanamine
CID 102612667
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-(propan-2-ylamino)ethanesulfonamide
CID 80689548
4-N-methyl-4-N-[(1-methylimidazol-2-yl)methyl]-1-N-propan-2-ylpentane-1,4-diamine
CID 63025005
4-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61218136

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide (CID 106017911) is N-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide is CC(C)NCCCCS(=O)(=O)NCCc1nccn1C.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The InChIKey is SEYXZWUPQKFJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-12(2)14-7-4-5-11-20(18,19)16-8-6-13-15-9-10-17(13)3/h9-10,12,14,16H,4-8,11H2,1-3H3.
What are the key properties of N-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
N-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide has a molecular weight of 302.44 g/mol, XLogP of 0.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide is sourced from PubChem (CID 106017911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).