N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide

C13H22ClN3O2S — CID 114758603

IUPACN-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)NCC2(CCCl)CC2)nc1C
InChIInChI=1S/C13H22ClN3O2S/c1-3-8-17-9-12(16-11(17)2)20(18,19)15-10-13(4-5-13)6-7-14/h9,15H,3-8,10H2,1-2H3
InChIKeySQNVRKBPGWOXCG-UHFFFAOYSA-N
MW319.86 g/mol
LogP2.29
Rot. Bonds8

About N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide (PubChem CID 114758603) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide
PubChem CID114758603
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)NCC2(CCCl)CC2)nc1C
InChIInChI=1S/C13H22ClN3O2S/c1-3-8-17-9-12(16-11(17)2)20(18,19)15-10-13(4-5-13)6-7-14/h9,15H,3-8,10H2,1-2H3
InChIKeySQNVRKBPGWOXCG-UHFFFAOYSA-N
XLogP2.29
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide
CID 115456592
N-[[1-(aminomethyl)cyclopentyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide
CID 115365860
N-[(3-hydroxyoxolan-3-yl)methyl]-2-methyl-1-propylimidazole-4-sulfonamide
CID 106102932
N-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide
CID 62064291
2-methyl-N-(2-methylpropyl)-1-propylimidazole-4-sulfonamide
CID 64592125
N-(2-hydroxyethyl)-2-methyl-1-propylimidazole-4-sulfonamide
CID 62065157
N-(3-amino-2,2-dimethylpropyl)-2-methyl-1-propylimidazole-4-sulfonamide
CID 115365923
1-ethyl-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methylimidazole-4-sulfonamide
CID 115875744
1-ethyl-N-[(1-hydroxycyclopentyl)methyl]-2-methylimidazole-4-sulfonamide
CID 65113290
N-(2-amino-2-cyclopropylethyl)-2-methyl-1-propylimidazole-4-sulfonamide
CID 63765092
N-[(2-hydroxycyclohexyl)methyl]-2-methyl-1-propylimidazole-4-sulfonamide
CID 64913069
N-[(3-chlorocyclohexyl)methyl]-2-methyl-1-propylimidazole-4-sulfonamide
CID 106136076

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide?
The IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide (CID 114758603) is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide?
The canonical SMILES for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide is CCCn1cc(S(=O)(=O)NCC2(CCCl)CC2)nc1C.
What is the InChIKey of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide?
The InChIKey is SQNVRKBPGWOXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2S/c1-3-8-17-9-12(16-11(17)2)20(18,19)15-10-13(4-5-13)6-7-14/h9,15H,3-8,10H2,1-2H3.
What are the key properties of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide?
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide has a molecular weight of 319.86 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide is sourced from PubChem (CID 114758603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).