1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole

C22H19Cl2N3O3S — CID 170427028

IUPAC1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C3CCCCO3)c2)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C22H19Cl2N3O3S/c23-19-10-9-17-18(15-12-25-26(13-15)20-8-4-5-11-30-20)14-27(22(17)21(19)24)31(28,29)16-6-2-1-3-7-16/h1-3,6-7,9-10,12-14,20H,4-5,8,11H2
InChIKeyFWYGSFXXWDARMI-UHFFFAOYSA-N
MW476.39 g/mol
LogP5.75
Rot. Bonds4

About 1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole

1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole (PubChem CID 170427028) has the molecular formula C22H19Cl2N3O3S and a molecular weight of 476.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole
PubChem CID170427028
Molecular FormulaC22H19Cl2N3O3S
Molecular Weight476.39 g/mol
Exact Mass475.05
IUPAC Name1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C3CCCCO3)c2)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C22H19Cl2N3O3S/c23-19-10-9-17-18(15-12-25-26(13-15)20-8-4-5-11-30-20)14-27(22(17)21(19)24)31(28,29)16-6-2-1-3-7-16/h1-3,6-7,9-10,12-14,20H,4-5,8,11H2
InChIKeyFWYGSFXXWDARMI-UHFFFAOYSA-N
XLogP5.75
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.39
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,4-dichlorophenyl)-1-(oxan-2-yl)pyrazole
CID 122561537
2-[[4-[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-2-yl]methoxy]ethyl-trimethylsilane
CID 170550471
6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid
CID 170427452
1-(benzenesulfonyl)-3-bromo-6,7-dichloroindole
CID 170427261
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indazole
CID 118674568
6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 165117179
ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate
CID 170427081
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole
CID 118674361
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 118676683
7-(benzenesulfonyl)-3-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-c]pyridazine
CID 167220168
6-bromo-7-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole;ethane
CID 170610110
4-[2,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole
CID 140928225

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole (CID 170427028) is 1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole is O=S(=O)(c1ccccc1)n1cc(-c2cnn(C3CCCCO3)c2)c2ccc(Cl)c(Cl)c21.
What is the InChIKey of 1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole?
The InChIKey is FWYGSFXXWDARMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3S/c23-19-10-9-17-18(15-12-25-26(13-15)20-8-4-5-11-30-20)14-27(22(17)21(19)24)31(28,29)16-6-2-1-3-7-16/h1-3,6-7,9-10,12-14,20H,4-5,8,11H2.
What are the key properties of 1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole?
1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole has a molecular weight of 476.39 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole is sourced from PubChem (CID 170427028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).