[1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone

C22H16ClNO3S — CID 23003432

IUPAC[1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc3ccc(Cl)cc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H16ClNO3S/c1-15-7-9-16(10-8-15)22(25)21-13-17-11-12-18(23)14-20(17)24(21)28(26,27)19-5-3-2-4-6-19/h2-14H,1H3
InChIKeyUVNQKIMKMYMTBR-UHFFFAOYSA-N
MW409.89 g/mol
LogP5.07
Rot. Bonds4

About [1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone

[1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone (PubChem CID 23003432) has the molecular formula C22H16ClNO3S and a molecular weight of 409.89 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone
PubChem CID23003432
Molecular FormulaC22H16ClNO3S
Molecular Weight409.89 g/mol
Exact Mass409.05
IUPAC Name[1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc3ccc(Cl)cc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H16ClNO3S/c1-15-7-9-16(10-8-15)22(25)21-13-17-11-12-18(23)14-20(17)24(21)28(26,27)19-5-3-2-4-6-19/h2-14H,1H3
InChIKeyUVNQKIMKMYMTBR-UHFFFAOYSA-N
XLogP5.07
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone (CID 23003432) is [1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2cc3ccc(Cl)cc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is UVNQKIMKMYMTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO3S/c1-15-7-9-16(10-8-15)22(25)21-13-17-11-12-18(23)14-20(17)24(21)28(26,27)19-5-3-2-4-6-19/h2-14H,1H3.
What are the key properties of [1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone?
[1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 409.89 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 23003432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).