N-[3-(azepan-1-yl)propyl]-5-chloro-1-methylimidazole-4-sulfonamide

C13H23ClN4O2S — CID 53499985

IUPACN-[3-(azepan-1-yl)propyl]-5-chloro-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCCN2CCCCCC2)c1Cl
InChIInChI=1S/C13H23ClN4O2S/c1-17-11-15-13(12(17)14)21(19,20)16-7-6-10-18-8-4-2-3-5-9-18/h11,16H,2-10H2,1H3
InChIKeyVHYSHMIPYDWBME-UHFFFAOYSA-N
MW334.87 g/mol
LogP1.62
Rot. Bonds6

About N-[3-(azepan-1-yl)propyl]-5-chloro-1-methylimidazole-4-sulfonamide

N-[3-(azepan-1-yl)propyl]-5-chloro-1-methylimidazole-4-sulfonamide (PubChem CID 53499985) has the molecular formula C13H23ClN4O2S and a molecular weight of 334.87 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-5-chloro-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-5-chloro-1-methylimidazole-4-sulfonamide
PubChem CID53499985
Molecular FormulaC13H23ClN4O2S
Molecular Weight334.87 g/mol
Exact Mass334.12
IUPAC NameN-[3-(azepan-1-yl)propyl]-5-chloro-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCCN2CCCCCC2)c1Cl
InChIInChI=1S/C13H23ClN4O2S/c1-17-11-15-13(12(17)14)21(19,20)16-7-6-10-18-8-4-2-3-5-9-18/h11,16H,2-10H2,1H3
InChIKeyVHYSHMIPYDWBME-UHFFFAOYSA-N
XLogP1.62
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-5-chloro-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-5-chloro-1-methylimidazole-4-sulfonamide (CID 53499985) is N-[3-(azepan-1-yl)propyl]-5-chloro-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-5-chloro-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-5-chloro-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCCN2CCCCCC2)c1Cl.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-5-chloro-1-methylimidazole-4-sulfonamide?
The InChIKey is VHYSHMIPYDWBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4O2S/c1-17-11-15-13(12(17)14)21(19,20)16-7-6-10-18-8-4-2-3-5-9-18/h11,16H,2-10H2,1H3.
What are the key properties of N-[3-(azepan-1-yl)propyl]-5-chloro-1-methylimidazole-4-sulfonamide?
N-[3-(azepan-1-yl)propyl]-5-chloro-1-methylimidazole-4-sulfonamide has a molecular weight of 334.87 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-5-chloro-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 53499985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).