4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane

C21H25NO2S — CID 143209774

IUPAC4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)CCC2C1CCCNCC1
InChIInChI=1S/C21H25NO2S/c23-25(24,18-6-2-1-3-7-18)19-9-11-21-17(15-19)8-10-20(21)16-5-4-13-22-14-12-16/h1-3,6-7,9,11,15-16,20,22H,4-5,8,10,12-14H2
InChIKeyVNSPCLXCPVPZEN-UHFFFAOYSA-N
MW355.50 g/mol
LogP3.94
Rot. Bonds3

About 4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane

4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane (PubChem CID 143209774) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane.

Molecular Properties

Compound Name4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane
PubChem CID143209774
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)CCC2C1CCCNCC1
InChIInChI=1S/C21H25NO2S/c23-25(24,18-6-2-1-3-7-18)19-9-11-21-17(15-19)8-10-20(21)16-5-4-13-22-14-12-16/h1-3,6-7,9,11,15-16,20,22H,4-5,8,10,12-14H2
InChIKeyVNSPCLXCPVPZEN-UHFFFAOYSA-N
XLogP3.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 59850114
4-[(1S)-2,3-dihydro-1H-inden-1-yl]piperidine
CID 92981221
6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 59021826
8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
CID 140973128
(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57398612
6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene
CID 162148460
(1S)-1-cyclopentyl-2,3-dihydro-1H-indene
CID 134946753
N'-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylethane-1,2-diamine
CID 11523041
2-(azepan-4-yl)-1,2,3,4-tetrahydroquinoline
CID 83261284
2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 66651542
2-[(1S)-1-cyclohexyl-2,3-dihydro-1H-inden-5-yl]acetic acid
CID 129362111
5-(3-methylphenyl)sulfonyl-1-piperidin-4-yl-2,3-dihydroindole;hydrochloride
CID 11625342

Frequently Asked Questions

What is the IUPAC name of 4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane?
The IUPAC name of 4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane (CID 143209774) is 4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane.
What is the SMILES notation for 4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane?
The canonical SMILES for 4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane is O=S(=O)(c1ccccc1)c1ccc2c(c1)CCC2C1CCCNCC1.
What is the InChIKey of 4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane?
The InChIKey is VNSPCLXCPVPZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c23-25(24,18-6-2-1-3-7-18)19-9-11-21-17(15-19)8-10-20(21)16-5-4-13-22-14-12-16/h1-3,6-7,9,11,15-16,20,22H,4-5,8,10,12-14H2.
What are the key properties of 4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane?
4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane has a molecular weight of 355.50 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(benzenesulfonyl)-2,3-dihydro-1H-inden-1-yl]azepane is sourced from PubChem (CID 143209774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).