1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane

C22H32N4O2S — CID 71790624

IUPAC1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane
SMILESCc1cc(C)n(CCN2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n1
InChIInChI=1S/C22H32N4O2S/c1-18-16-19(2)26(23-18)15-13-24-10-5-11-25(14-12-24)29(27,28)22-9-8-20-6-3-4-7-21(20)17-22/h8-9,16-17H,3-7,10-15H2,1-2H3
InChIKeyMUBRYKKGCDROCE-UHFFFAOYSA-N
MW416.59 g/mol
LogP2.78
Rot. Bonds5

About 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane

1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane (PubChem CID 71790624) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane
PubChem CID71790624
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane
SMILESCc1cc(C)n(CCN2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n1
InChIInChI=1S/C22H32N4O2S/c1-18-16-19(2)26(23-18)15-13-24-10-5-11-25(14-12-24)29(27,28)22-9-8-20-6-3-4-7-21(20)17-22/h8-9,16-17H,3-7,10-15H2,1-2H3
InChIKeyMUBRYKKGCDROCE-UHFFFAOYSA-N
XLogP2.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hsp90-IN-27
CID 842058
N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-4-methylbenzenesulfonamide
CID 6499783
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-3,4-dimethylbenzenesulfonamide
CID 6499785
3,4-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 8124894
US9156811, Ddd88196
CID 58561193
US9156811, Ddd90023
CID 58561235
US9156811, Ddd88191
CID 58561258
US9156811, Ddd88559
CID 58561335
US9156811, Ddd99830
CID 117905351
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-4-methylbenzenesulfonamide
CID 6499784
1-[(3,4-dimethylphenyl)sulfonyl]-4-[2-methyl-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperazine
CID 6499851
N-[2-(3,5-Dimethyl-pyrazol-1-yl)-propyl]-3,4-dimethyl-benzenesulfonamide
CID 6499786

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane?
The IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane (CID 71790624) is 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane.
What is the SMILES notation for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane?
The canonical SMILES for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane is Cc1cc(C)n(CCN2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n1.
What is the InChIKey of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane?
The InChIKey is MUBRYKKGCDROCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-18-16-19(2)26(23-18)15-13-24-10-5-11-25(14-12-24)29(27,28)22-9-8-20-6-3-4-7-21(20)17-22/h8-9,16-17H,3-7,10-15H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane?
1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane has a molecular weight of 416.59 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane is sourced from PubChem (CID 71790624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).