1-[1-(benzenesulfonyl)indol-2-yl]-1-(2,4-dichlorophenyl)ethanol

C22H17Cl2NO3S — CID 19808809

IUPAC1-[1-(benzenesulfonyl)indol-2-yl]-1-(2,4-dichlorophenyl)ethanol
SMILESCC(O)(c1ccc(Cl)cc1Cl)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H17Cl2NO3S/c1-22(26,18-12-11-16(23)14-19(18)24)21-13-15-7-5-6-10-20(15)25(21)29(27,28)17-8-3-2-4-9-17/h2-14,26H,1H3
InChIKeyBWMMTABILPCBFU-UHFFFAOYSA-N
MW446.36 g/mol
LogP5.44
Rot. Bonds4

About 1-[1-(benzenesulfonyl)indol-2-yl]-1-(2,4-dichlorophenyl)ethanol

1-[1-(benzenesulfonyl)indol-2-yl]-1-(2,4-dichlorophenyl)ethanol (PubChem CID 19808809) has the molecular formula C22H17Cl2NO3S and a molecular weight of 446.36 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)indol-2-yl]-1-(2,4-dichlorophenyl)ethanol.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)indol-2-yl]-1-(2,4-dichlorophenyl)ethanol
PubChem CID19808809
Molecular FormulaC22H17Cl2NO3S
Molecular Weight446.36 g/mol
Exact Mass445.03
IUPAC Name1-[1-(benzenesulfonyl)indol-2-yl]-1-(2,4-dichlorophenyl)ethanol
SMILESCC(O)(c1ccc(Cl)cc1Cl)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H17Cl2NO3S/c1-22(26,18-12-11-16(23)14-19(18)24)21-13-15-7-5-6-10-20(15)25(21)29(27,28)17-8-3-2-4-9-17/h2-14,26H,1H3
InChIKeyBWMMTABILPCBFU-UHFFFAOYSA-N
XLogP5.44
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)indol-2-yl]-1-(2,4-dichlorophenyl)ethanol?
The IUPAC name of 1-[1-(benzenesulfonyl)indol-2-yl]-1-(2,4-dichlorophenyl)ethanol (CID 19808809) is 1-[1-(benzenesulfonyl)indol-2-yl]-1-(2,4-dichlorophenyl)ethanol.
What is the SMILES notation for 1-[1-(benzenesulfonyl)indol-2-yl]-1-(2,4-dichlorophenyl)ethanol?
The canonical SMILES for 1-[1-(benzenesulfonyl)indol-2-yl]-1-(2,4-dichlorophenyl)ethanol is CC(O)(c1ccc(Cl)cc1Cl)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)indol-2-yl]-1-(2,4-dichlorophenyl)ethanol?
The InChIKey is BWMMTABILPCBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO3S/c1-22(26,18-12-11-16(23)14-19(18)24)21-13-15-7-5-6-10-20(15)25(21)29(27,28)17-8-3-2-4-9-17/h2-14,26H,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)indol-2-yl]-1-(2,4-dichlorophenyl)ethanol?
1-[1-(benzenesulfonyl)indol-2-yl]-1-(2,4-dichlorophenyl)ethanol has a molecular weight of 446.36 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)indol-2-yl]-1-(2,4-dichlorophenyl)ethanol is sourced from PubChem (CID 19808809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).