1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C25H26N2O3S — CID 18137729

IUPAC1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc4c5c(cccc35)CC4)CC2)cc1
InChIInChI=1S/C25H26N2O3S/c1-18-6-11-21(12-7-18)31(29,30)27-15-3-14-26(16-17-27)25(28)23-13-10-20-9-8-19-4-2-5-22(23)24(19)20/h2,4-7,10-13H,3,8-9,14-17H2,1H3
InChIKeyKTNBSLJGEPWIRA-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.78
Rot. Bonds3

About 1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 18137729) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID18137729
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc4c5c(cccc35)CC4)CC2)cc1
InChIInChI=1S/C25H26N2O3S/c1-18-6-11-21(12-7-18)31(29,30)27-15-3-14-26(16-17-27)25(28)23-13-10-20-9-8-19-4-2-5-22(23)24(19)20/h2,4-7,10-13H,3,8-9,14-17H2,1H3
InChIKeyKTNBSLJGEPWIRA-UHFFFAOYSA-N
XLogP3.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
(2-hydroxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27508668
(2,5-dimethylthiophen-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9368543
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30796899
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 17420704
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
(2,4-dichlorophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4807172
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone
CID 17491479
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 55359518

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 18137729) is 1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc4c5c(cccc35)CC4)CC2)cc1.
What is the InChIKey of 1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is KTNBSLJGEPWIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-18-6-11-21(12-7-18)31(29,30)27-15-3-14-26(16-17-27)25(28)23-13-10-20-9-8-19-4-2-5-22(23)24(19)20/h2,4-7,10-13H,3,8-9,14-17H2,1H3.
What are the key properties of 1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 434.56 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 18137729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).