N-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide

C13H16ClN3O2S — CID 65030918

IUPACN-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide
SMILESCCc1ncc(S(=O)(=O)NC(CCl)c2ccccc2)[nH]1
InChIInChI=1S/C13H16ClN3O2S/c1-2-12-15-9-13(16-12)20(18,19)17-11(8-14)10-6-4-3-5-7-10/h3-7,9,11,17H,2,8H2,1H3,(H,15,16)
InChIKeyDKBVQUSORINDNV-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.23
Rot. Bonds6

About N-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide

N-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide (PubChem CID 65030918) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is N-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide
PubChem CID65030918
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC NameN-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide
SMILESCCc1ncc(S(=O)(=O)NC(CCl)c2ccccc2)[nH]1
InChIInChI=1S/C13H16ClN3O2S/c1-2-12-15-9-13(16-12)20(18,19)17-11(8-14)10-6-4-3-5-7-10/h3-7,9,11,17H,2,8H2,1H3,(H,15,16)
InChIKeyDKBVQUSORINDNV-UHFFFAOYSA-N
XLogP2.23
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide?
The IUPAC name of N-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide (CID 65030918) is N-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide is CCc1ncc(S(=O)(=O)NC(CCl)c2ccccc2)[nH]1.
What is the InChIKey of N-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide?
The InChIKey is DKBVQUSORINDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-2-12-15-9-13(16-12)20(18,19)17-11(8-14)10-6-4-3-5-7-10/h3-7,9,11,17H,2,8H2,1H3,(H,15,16).
What are the key properties of N-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide?
N-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide has a molecular weight of 313.81 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1-phenylethyl)-2-ethyl-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 65030918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).