N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-1H-imidazole-2-sulfonamide

C12H17N3O2S — CID 166291272

IUPACN-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-1H-imidazole-2-sulfonamide
SMILESO=S(=O)(NCC[C@@H]1C[C@@H]2C=C[C@H]1C2)c1ncc[nH]1
InChIInChI=1S/C12H17N3O2S/c16-18(17,12-13-5-6-14-12)15-4-3-11-8-9-1-2-10(11)7-9/h1-2,5-6,9-11,15H,3-4,7-8H2,(H,13,14)/t9-,10+,11-/m1/s1
InChIKeyHDQGPTWDMNQQKP-OUAUKWLOSA-N
MW267.35 g/mol
LogP1.29
Rot. Bonds5

About N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-1H-imidazole-2-sulfonamide

N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-1H-imidazole-2-sulfonamide (PubChem CID 166291272) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-1H-imidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-1H-imidazole-2-sulfonamide
PubChem CID166291272
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-1H-imidazole-2-sulfonamide
SMILESO=S(=O)(NCC[C@@H]1C[C@@H]2C=C[C@H]1C2)c1ncc[nH]1
InChIInChI=1S/C12H17N3O2S/c16-18(17,12-13-5-6-14-12)15-4-3-11-8-9-1-2-10(11)7-9/h1-2,5-6,9-11,15H,3-4,7-8H2,(H,13,14)/t9-,10+,11-/m1/s1
InChIKeyHDQGPTWDMNQQKP-OUAUKWLOSA-N
XLogP1.29
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-1H-imidazole-2-sulfonamide?
The IUPAC name of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-1H-imidazole-2-sulfonamide (CID 166291272) is N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-1H-imidazole-2-sulfonamide.
What is the SMILES notation for N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-1H-imidazole-2-sulfonamide?
The canonical SMILES for N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-1H-imidazole-2-sulfonamide is O=S(=O)(NCC[C@@H]1C[C@@H]2C=C[C@H]1C2)c1ncc[nH]1.
What is the InChIKey of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-1H-imidazole-2-sulfonamide?
The InChIKey is HDQGPTWDMNQQKP-OUAUKWLOSA-N. The full InChI is InChI=1S/C12H17N3O2S/c16-18(17,12-13-5-6-14-12)15-4-3-11-8-9-1-2-10(11)7-9/h1-2,5-6,9-11,15H,3-4,7-8H2,(H,13,14)/t9-,10+,11-/m1/s1.
What are the key properties of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-1H-imidazole-2-sulfonamide?
N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-1H-imidazole-2-sulfonamide has a molecular weight of 267.35 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-1H-imidazole-2-sulfonamide is sourced from PubChem (CID 166291272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).