2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole

C24H22N2O3S — CID 24737586

IUPAC2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole
SMILESO=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCCn2c(cc3ccccc32)C1
InChIInChI=1S/C24H22N2O3S/c27-30(28,23-13-11-22(12-14-23)29-21-8-2-1-3-9-21)25-15-6-16-26-20(18-25)17-19-7-4-5-10-24(19)26/h1-5,7-14,17H,6,15-16,18H2
InChIKeyZTFPNCXCIJGBRQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.03
Rot. Bonds4

About 2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole

2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole (PubChem CID 24737586) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole
PubChem CID24737586
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole
SMILESO=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCCn2c(cc3ccccc32)C1
InChIInChI=1S/C24H22N2O3S/c27-30(28,23-13-11-22(12-14-23)29-21-8-2-1-3-9-21)25-15-6-16-26-20(18-25)17-19-7-4-5-10-24(19)26/h1-5,7-14,17H,6,15-16,18H2
InChIKeyZTFPNCXCIJGBRQ-UHFFFAOYSA-N
XLogP5.03
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
2-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indole
CID 24737527
2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole
CID 110646978
8-fluoro-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indole
CID 24737547
3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 852139
1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23959078
4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine
CID 90586579
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone
CID 17491479
7-(3-phenoxyphenyl)sulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 56887259
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 26868880
1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane
CID 119963151

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole?
The IUPAC name of 2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole (CID 24737586) is 2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole.
What is the SMILES notation for 2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole?
The canonical SMILES for 2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole is O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCCn2c(cc3ccccc32)C1.
What is the InChIKey of 2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole?
The InChIKey is ZTFPNCXCIJGBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c27-30(28,23-13-11-22(12-14-23)29-21-8-2-1-3-9-21)25-15-6-16-26-20(18-25)17-19-7-4-5-10-24(19)26/h1-5,7-14,17H,6,15-16,18H2.
What are the key properties of 2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole?
2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole has a molecular weight of 418.52 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole is sourced from PubChem (CID 24737586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).