N-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide

C12H22ClN3O3S — CID 63400494

IUPACN-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)N(C)CC(Cl)COC)nc1C
InChIInChI=1S/C12H22ClN3O3S/c1-5-6-16-8-12(14-10(16)2)20(17,18)15(3)7-11(13)9-19-4/h8,11H,5-7,9H2,1-4H3
InChIKeySCIWXAQFHWVSAY-UHFFFAOYSA-N
MW323.85 g/mol
LogP1.48
Rot. Bonds8

About N-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide

N-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide (PubChem CID 63400494) has the molecular formula C12H22ClN3O3S and a molecular weight of 323.85 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide
PubChem CID63400494
Molecular FormulaC12H22ClN3O3S
Molecular Weight323.85 g/mol
Exact Mass323.11
IUPAC NameN-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)N(C)CC(Cl)COC)nc1C
InChIInChI=1S/C12H22ClN3O3S/c1-5-6-16-8-12(14-10(16)2)20(17,18)15(3)7-11(13)9-19-4/h8,11H,5-7,9H2,1-4H3
InChIKeySCIWXAQFHWVSAY-UHFFFAOYSA-N
XLogP1.48
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide (CID 63400494) is N-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide is CCCn1cc(S(=O)(=O)N(C)CC(Cl)COC)nc1C.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide?
The InChIKey is SCIWXAQFHWVSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O3S/c1-5-6-16-8-12(14-10(16)2)20(17,18)15(3)7-11(13)9-19-4/h8,11H,5-7,9H2,1-4H3.
What are the key properties of N-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide?
N-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide has a molecular weight of 323.85 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide is sourced from PubChem (CID 63400494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).