N-[2-(azepan-1-yl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide

C12H21ClN4O2S — CID 71897359

IUPACN-[2-(azepan-1-yl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCN2CCCCCC2)c1Cl
InChIInChI=1S/C12H21ClN4O2S/c1-16-10-14-12(11(16)13)20(18,19)15-6-9-17-7-4-2-3-5-8-17/h10,15H,2-9H2,1H3
InChIKeyCXQIKMMBFUCQDR-UHFFFAOYSA-N
MW320.85 g/mol
LogP1.23
Rot. Bonds5

About N-[2-(azepan-1-yl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide

N-[2-(azepan-1-yl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide (PubChem CID 71897359) has the molecular formula C12H21ClN4O2S and a molecular weight of 320.85 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide
PubChem CID71897359
Molecular FormulaC12H21ClN4O2S
Molecular Weight320.85 g/mol
Exact Mass320.11
IUPAC NameN-[2-(azepan-1-yl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCN2CCCCCC2)c1Cl
InChIInChI=1S/C12H21ClN4O2S/c1-16-10-14-12(11(16)13)20(18,19)15-6-9-17-7-4-2-3-5-8-17/h10,15H,2-9H2,1H3
InChIKeyCXQIKMMBFUCQDR-UHFFFAOYSA-N
XLogP1.23
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide (CID 71897359) is N-[2-(azepan-1-yl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCN2CCCCCC2)c1Cl.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide?
The InChIKey is CXQIKMMBFUCQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4O2S/c1-16-10-14-12(11(16)13)20(18,19)15-6-9-17-7-4-2-3-5-8-17/h10,15H,2-9H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide?
N-[2-(azepan-1-yl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide has a molecular weight of 320.85 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 71897359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).