1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride

C20H31ClN4O2S — CID 71790611

IUPAC1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCN(CCn3nc(C)cc3C)CC2)c1.Cl
InChIInChI=1S/C20H30N4O2S.ClH/c1-16-6-7-17(2)20(14-16)27(25,26)23-9-5-8-22(10-12-23)11-13-24-19(4)15-18(3)21-24;/h6-7,14-15H,5,8-13H2,1-4H3;1H
InChIKeyFRMVLHABZJVXOS-UHFFFAOYSA-N
MW427.01 g/mol
LogP2.94
Rot. Bonds5

About 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride

1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride (PubChem CID 71790611) has the molecular formula C20H31ClN4O2S and a molecular weight of 427.01 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride
PubChem CID71790611
Molecular FormulaC20H31ClN4O2S
Molecular Weight427.01 g/mol
Exact Mass426.19
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCN(CCn3nc(C)cc3C)CC2)c1.Cl
InChIInChI=1S/C20H30N4O2S.ClH/c1-16-6-7-17(2)20(14-16)27(25,26)23-9-5-8-22(10-12-23)11-13-24-19(4)15-18(3)21-24;/h6-7,14-15H,5,8-13H2,1-4H3;1H
InChIKeyFRMVLHABZJVXOS-UHFFFAOYSA-N
XLogP2.94
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.01
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride
CID 71790609
1-(2,5-dimethylphenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 95753287
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane
CID 71790626
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8694159
2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309886
[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 71790579
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidine
CID 121072481
(4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 71790581
3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 46574009
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871
1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113074855

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride (CID 71790611) is 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride is Cc1ccc(C)c(S(=O)(=O)N2CCCN(CCn3nc(C)cc3C)CC2)c1.Cl.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride?
The InChIKey is FRMVLHABZJVXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S.ClH/c1-16-6-7-17(2)20(14-16)27(25,26)23-9-5-8-22(10-12-23)11-13-24-19(4)15-18(3)21-24;/h6-7,14-15H,5,8-13H2,1-4H3;1H.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride?
1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride has a molecular weight of 427.01 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride is sourced from PubChem (CID 71790611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).