1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H28FN3O3S — CID 137402505

IUPAC1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CCCN(CCF)C1
InChIInChI=1S/C20H28FN3O3S/c21-9-11-24-10-3-6-16(13-24)28(26,27)23-20(25)22-19-17-7-1-4-14(17)12-15-5-2-8-18(15)19/h12,16H,1-11,13H2,(H2,22,23,25)
InChIKeyKUFIRRNDVKQRIX-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.55
Rot. Bonds5

About 1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 137402505) has the molecular formula C20H28FN3O3S and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID137402505
Molecular FormulaC20H28FN3O3S
Molecular Weight409.53 g/mol
Exact Mass409.18
IUPAC Name1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CCCN(CCF)C1
InChIInChI=1S/C20H28FN3O3S/c21-9-11-24-10-3-6-16(13-24)28(26,27)23-20(25)22-19-17-7-1-4-14(17)12-15-5-2-8-18(15)19/h12,16H,1-11,13H2,(H2,22,23,25)
InChIKeyKUFIRRNDVKQRIX-UHFFFAOYSA-N
XLogP2.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 175724048
CID 175724048
CID 175724097
CID 175724097
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(3-hydroxypropyl)azetidin-3-yl]sulfonylurea
CID 137403185
CID 175724043
CID 175724043
1-(1-cyclopropylpyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen
CID 142513099
1-[1-(cyanomethyl)piperidin-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403219
1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403138
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea
CID 137402914
CID 175724131
CID 175724131
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea
CID 137402534
2-(azetidin-1-yl)ethanamine;1-[2-(azetidin-1-yl)ethylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165090137
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea
CID 155120766

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 137402505) is 1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CCCN(CCF)C1.
What is the InChIKey of 1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is KUFIRRNDVKQRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3S/c21-9-11-24-10-3-6-16(13-24)28(26,27)23-20(25)22-19-17-7-1-4-14(17)12-15-5-2-8-18(15)19/h12,16H,1-11,13H2,(H2,22,23,25).
What are the key properties of 1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 409.53 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 137402505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).