N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide

C9H16ClN3O2S — CID 79373407

IUPACN-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)NCCC(C)Cl)c1
InChIInChI=1S/C9H16ClN3O2S/c1-3-13-6-9(11-7-13)16(14,15)12-5-4-8(2)10/h6-8,12H,3-5H2,1-2H3
InChIKeyVXKMDAHBDZZHDZ-UHFFFAOYSA-N
MW265.77 g/mol
LogP1.20
Rot. Bonds6

About N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide

N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide (PubChem CID 79373407) has the molecular formula C9H16ClN3O2S and a molecular weight of 265.77 g/mol. Its IUPAC name is N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide
PubChem CID79373407
Molecular FormulaC9H16ClN3O2S
Molecular Weight265.77 g/mol
Exact Mass265.07
IUPAC NameN-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)NCCC(C)Cl)c1
InChIInChI=1S/C9H16ClN3O2S/c1-3-13-6-9(11-7-13)16(14,15)12-5-4-8(2)10/h6-8,12H,3-5H2,1-2H3
InChIKeyVXKMDAHBDZZHDZ-UHFFFAOYSA-N
XLogP1.20
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide?
The IUPAC name of N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide (CID 79373407) is N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide.
What is the SMILES notation for N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide?
The canonical SMILES for N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide is CCn1cnc(S(=O)(=O)NCCC(C)Cl)c1.
What is the InChIKey of N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide?
The InChIKey is VXKMDAHBDZZHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O2S/c1-3-13-6-9(11-7-13)16(14,15)12-5-4-8(2)10/h6-8,12H,3-5H2,1-2H3.
What are the key properties of N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide?
N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide has a molecular weight of 265.77 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide is sourced from PubChem (CID 79373407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).