N-[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]propane-1-sulfonamide

C9H17N3O2S — CID 125434936

IUPACN-[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@@H](C)c1ncc(C)[nH]1
InChIInChI=1S/C9H17N3O2S/c1-4-5-15(13,14)12-8(3)9-10-6-7(2)11-9/h6,8,12H,4-5H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKeyLLYUBTHKCATOIX-QMMMGPOBSA-N
MW231.32 g/mol
LogP1.11
Rot. Bonds5

About N-[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]propane-1-sulfonamide

N-[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]propane-1-sulfonamide (PubChem CID 125434936) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is N-[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]propane-1-sulfonamide
PubChem CID125434936
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC NameN-[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@@H](C)c1ncc(C)[nH]1
InChIInChI=1S/C9H17N3O2S/c1-4-5-15(13,14)12-8(3)9-10-6-7(2)11-9/h6,8,12H,4-5H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKeyLLYUBTHKCATOIX-QMMMGPOBSA-N
XLogP1.11
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]propane-1-sulfonamide?
The IUPAC name of N-[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]propane-1-sulfonamide (CID 125434936) is N-[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]propane-1-sulfonamide?
The canonical SMILES for N-[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]propane-1-sulfonamide is CCCS(=O)(=O)N[C@@H](C)c1ncc(C)[nH]1.
What is the InChIKey of N-[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]propane-1-sulfonamide?
The InChIKey is LLYUBTHKCATOIX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-4-5-15(13,14)12-8(3)9-10-6-7(2)11-9/h6,8,12H,4-5H2,1-3H3,(H,10,11)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]propane-1-sulfonamide?
N-[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]propane-1-sulfonamide has a molecular weight of 231.32 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 125434936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).