N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1-propylimidazole-4-sulfonamide

C14H26ClN3O2S — CID 63400927

IUPACN-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1-propylimidazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)N(CCCl)C(CC)CC)nc1C
InChIInChI=1S/C14H26ClN3O2S/c1-5-9-17-11-14(16-12(17)4)21(19,20)18(10-8-15)13(6-2)7-3/h11,13H,5-10H2,1-4H3
InChIKeyLZIIMKVNDSJCNI-UHFFFAOYSA-N
MW335.90 g/mol
LogP3.02
Rot. Bonds9

About N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1-propylimidazole-4-sulfonamide

N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1-propylimidazole-4-sulfonamide (PubChem CID 63400927) has the molecular formula C14H26ClN3O2S and a molecular weight of 335.90 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1-propylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1-propylimidazole-4-sulfonamide
PubChem CID63400927
Molecular FormulaC14H26ClN3O2S
Molecular Weight335.90 g/mol
Exact Mass335.14
IUPAC NameN-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1-propylimidazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)N(CCCl)C(CC)CC)nc1C
InChIInChI=1S/C14H26ClN3O2S/c1-5-9-17-11-14(16-12(17)4)21(19,20)18(10-8-15)13(6-2)7-3/h11,13H,5-10H2,1-4H3
InChIKeyLZIIMKVNDSJCNI-UHFFFAOYSA-N
XLogP3.02
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.90
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide
CID 63396389
N-(3-aminopropyl)-2-methyl-N-propan-2-yl-1-propylimidazole-4-sulfonamide
CID 62063542
N,N-diethyl-2-methyl-1-propylimidazole-4-sulfonamide
CID 64591736
N-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide
CID 63400494
N-(cyanomethyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide
CID 62064623
N-(2-cyanopropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide
CID 62066991
3-[ethyl-(2-methyl-1-propylimidazol-4-yl)sulfonylamino]propanethioamide
CID 62066618
N-[3-(aminomethyl)pentan-3-yl]-N,2-dimethyl-1-propylimidazole-4-sulfonamide
CID 62062481
N-[(2S)-1-hydroxybutan-2-yl]-2-methyl-1-propylimidazole-4-sulfonamide
CID 104981934
2-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanoic acid
CID 55030199
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide
CID 114758603
2-methyl-N-(2-methylpropyl)-1-propylimidazole-4-sulfonamide
CID 64592125

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1-propylimidazole-4-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1-propylimidazole-4-sulfonamide (CID 63400927) is N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1-propylimidazole-4-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1-propylimidazole-4-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1-propylimidazole-4-sulfonamide is CCCn1cc(S(=O)(=O)N(CCCl)C(CC)CC)nc1C.
What is the InChIKey of N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1-propylimidazole-4-sulfonamide?
The InChIKey is LZIIMKVNDSJCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClN3O2S/c1-5-9-17-11-14(16-12(17)4)21(19,20)18(10-8-15)13(6-2)7-3/h11,13H,5-10H2,1-4H3.
What are the key properties of N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1-propylimidazole-4-sulfonamide?
N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1-propylimidazole-4-sulfonamide has a molecular weight of 335.90 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1-propylimidazole-4-sulfonamide is sourced from PubChem (CID 63400927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).