1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone

C22H23ClN2O3S — CID 16935724

IUPAC1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone
SMILESO=C(Cn1cc(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21)N1CCCCCC1
InChIInChI=1S/C22H23ClN2O3S/c23-17-9-11-18(12-10-17)29(27,28)21-15-25(20-8-4-3-7-19(20)21)16-22(26)24-13-5-1-2-6-14-24/h3-4,7-12,15H,1-2,5-6,13-14,16H2
InChIKeyRFXVPTQJGFDCKB-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.53
Rot. Bonds4

About 1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone

1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone (PubChem CID 16935724) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone
PubChem CID16935724
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone
SMILESO=C(Cn1cc(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21)N1CCCCCC1
InChIInChI=1S/C22H23ClN2O3S/c23-17-9-11-18(12-10-17)29(27,28)21-15-25(20-8-4-3-7-19(20)21)16-22(26)24-13-5-1-2-6-14-24/h3-4,7-12,15H,1-2,5-6,13-14,16H2
InChIKeyRFXVPTQJGFDCKB-UHFFFAOYSA-N
XLogP4.53
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 16935745
1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone
CID 18563563
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone
CID 18563468
2-[3-(benzenesulfonyl)indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 16935321
1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone
CID 20902787
2-[3-(benzenesulfonyl)indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 16935305
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[3-(4-fluorophenyl)sulfonylindol-1-yl]ethanone
CID 16935942
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-piperidin-1-ylethanone
CID 20902782
2-[3-(4-chlorophenyl)sulfonylindol-1-yl]-N-morpholin-4-ylacetamide
CID 16935813
2-[3-(4-fluorophenyl)sulfonylindol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 16935925
N-tert-butyl-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]acetamide
CID 16935764
2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile
CID 18563458

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone (CID 16935724) is 1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone is O=C(Cn1cc(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone?
The InChIKey is RFXVPTQJGFDCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c23-17-9-11-18(12-10-17)29(27,28)21-15-25(20-8-4-3-7-19(20)21)16-22(26)24-13-5-1-2-6-14-24/h3-4,7-12,15H,1-2,5-6,13-14,16H2.
What are the key properties of 1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone?
1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone has a molecular weight of 430.96 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone is sourced from PubChem (CID 16935724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).