1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one

C27H29FN4O5S2 — CID 118065096

IUPAC1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)N1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)CC1
InChIInChI=1S/C27H29FN4O5S2/c1-38(34,35)15-5-8-27(33)30-13-11-22(12-14-30)31-18-20(17-29-31)25-19-32(26-16-21(28)9-10-24(25)26)39(36,37)23-6-3-2-4-7-23/h2-4,6-7,9-10,16-19,22H,5,8,11-15H2,1H3
InChIKeySIGZTOHUSMNFEU-UHFFFAOYSA-N
MW572.68 g/mol
LogP3.87
Rot. Bonds8

About 1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one

1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one (PubChem CID 118065096) has the molecular formula C27H29FN4O5S2 and a molecular weight of 572.68 g/mol. Its IUPAC name is 1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one
PubChem CID118065096
Molecular FormulaC27H29FN4O5S2
Molecular Weight572.68 g/mol
Exact Mass572.16
IUPAC Name1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)N1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)CC1
InChIInChI=1S/C27H29FN4O5S2/c1-38(34,35)15-5-8-27(33)30-13-11-22(12-14-30)31-18-20(17-29-31)25-19-32(26-16-21(28)9-10-24(25)26)39(36,37)23-6-3-2-4-7-23/h2-4,6-7,9-10,16-19,22H,5,8,11-15H2,1H3
InChIKeySIGZTOHUSMNFEU-UHFFFAOYSA-N
XLogP3.87
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one (CID 118065096) is 1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)N1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)CC1.
What is the InChIKey of 1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one?
The InChIKey is SIGZTOHUSMNFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5S2/c1-38(34,35)15-5-8-27(33)30-13-11-22(12-14-30)31-18-20(17-29-31)25-19-32(26-16-21(28)9-10-24(25)26)39(36,37)23-6-3-2-4-7-23/h2-4,6-7,9-10,16-19,22H,5,8,11-15H2,1H3.
What are the key properties of 1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one?
1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one has a molecular weight of 572.68 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 118065096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).