methyl 4-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate;hydrochloride

C20H29ClN4O4S — CID 71790627

IUPACmethyl 4-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCN(CCn3nc(C)cc3C)CC2)cc1.Cl
InChIInChI=1S/C20H28N4O4S.ClH/c1-16-15-17(2)24(21-16)14-12-22-9-4-10-23(13-11-22)29(26,27)19-7-5-18(6-8-19)20(25)28-3;/h5-8,15H,4,9-14H2,1-3H3;1H
InChIKeyIPKGBSMFEARQPL-UHFFFAOYSA-N
MW457.00 g/mol
LogP2.10
Rot. Bonds6

About methyl 4-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate;hydrochloride

methyl 4-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate;hydrochloride (PubChem CID 71790627) has the molecular formula C20H29ClN4O4S and a molecular weight of 457.00 g/mol. Its IUPAC name is methyl 4-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate;hydrochloride
PubChem CID71790627
Molecular FormulaC20H29ClN4O4S
Molecular Weight457.00 g/mol
Exact Mass456.16
IUPAC Namemethyl 4-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCN(CCn3nc(C)cc3C)CC2)cc1.Cl
InChIInChI=1S/C20H28N4O4S.ClH/c1-16-15-17(2)24(21-16)14-12-22-9-4-10-23(13-11-22)29(26,27)19-7-5-18(6-8-19)20(25)28-3;/h5-8,15H,4,9-14H2,1-3H3;1H
InChIKeyIPKGBSMFEARQPL-UHFFFAOYSA-N
XLogP2.10
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate;hydrochloride (CID 71790627) is methyl 4-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate;hydrochloride is COC(=O)c1ccc(S(=O)(=O)N2CCCN(CCn3nc(C)cc3C)CC2)cc1.Cl.
What is the InChIKey of methyl 4-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate;hydrochloride?
The InChIKey is IPKGBSMFEARQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S.ClH/c1-16-15-17(2)24(21-16)14-12-22-9-4-10-23(13-11-22)29(26,27)19-7-5-18(6-8-19)20(25)28-3;/h5-8,15H,4,9-14H2,1-3H3;1H.
What are the key properties of methyl 4-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate;hydrochloride?
methyl 4-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate;hydrochloride has a molecular weight of 457.00 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate;hydrochloride is sourced from PubChem (CID 71790627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).