10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one

C27H27N3O4S — CID 16609883

IUPAC10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)Cn3c4ccccc4c(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C27H27N3O4S/c1-20-11-13-21(14-12-20)35(33,34)29-16-6-15-28(17-18-29)26(31)19-30-24-9-4-2-7-22(24)27(32)23-8-3-5-10-25(23)30/h2-5,7-14H,6,15-19H2,1H3
InChIKeyZQMXTVBFSUHHSV-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.39
Rot. Bonds4

About 10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one

10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one (PubChem CID 16609883) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one.

Molecular Properties

Compound Name10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one
PubChem CID16609883
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)Cn3c4ccccc4c(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C27H27N3O4S/c1-20-11-13-21(14-12-20)35(33,34)29-16-6-15-28(17-18-29)26(31)19-30-24-9-4-2-7-22(24)27(32)23-8-3-5-10-25(23)30/h2-5,7-14H,6,15-19H2,1H3
InChIKeyZQMXTVBFSUHHSV-UHFFFAOYSA-N
XLogP3.39
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 2108382
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CID 17494249
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
2-carbazol-9-yl-1-pyrrolidin-1-ylethanone
CID 67925935
2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
CID 46256673
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 23849761
10-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one
CID 55918166
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 112781109
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955

Frequently Asked Questions

What is the IUPAC name of 10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one?
The IUPAC name of 10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one (CID 16609883) is 10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one.
What is the SMILES notation for 10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one?
The canonical SMILES for 10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)Cn3c4ccccc4c(=O)c4ccccc43)CC2)cc1.
What is the InChIKey of 10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one?
The InChIKey is ZQMXTVBFSUHHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-20-11-13-21(14-12-20)35(33,34)29-16-6-15-28(17-18-29)26(31)19-30-24-9-4-2-7-22(24)27(32)23-8-3-5-10-25(23)30/h2-5,7-14H,6,15-19H2,1H3.
What are the key properties of 10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one?
10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one has a molecular weight of 489.60 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one is sourced from PubChem (CID 16609883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).