2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylurea

C20H18FN5O3S — CID 118060594

IUPAC2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylurea
SMILESNC(=O)NCCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1
InChIInChI=1S/C20H18FN5O3S/c21-15-6-7-17-18(14-11-24-25(12-14)9-8-23-20(22)27)13-26(19(17)10-15)30(28,29)16-4-2-1-3-5-16/h1-7,10-13H,8-9H2,(H3,22,23,27)
InChIKeyWCQAOTQXXZAMEC-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.55
Rot. Bonds6

About 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylurea

2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylurea (PubChem CID 118060594) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylurea.

Molecular Properties

Compound Name2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylurea
PubChem CID118060594
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC Name2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylurea
SMILESNC(=O)NCCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1
InChIInChI=1S/C20H18FN5O3S/c21-15-6-7-17-18(14-11-24-25(12-14)9-8-23-20(22)27)13-26(19(17)10-15)30(28,29)16-4-2-1-3-5-16/h1-7,10-13H,8-9H2,(H3,22,23,27)
InChIKeyWCQAOTQXXZAMEC-UHFFFAOYSA-N
XLogP2.55
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylurea?
The IUPAC name of 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylurea (CID 118060594) is 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylurea.
What is the SMILES notation for 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylurea?
The canonical SMILES for 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylurea is NC(=O)NCCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1.
What is the InChIKey of 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylurea?
The InChIKey is WCQAOTQXXZAMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c21-15-6-7-17-18(14-11-24-25(12-14)9-8-23-20(22)27)13-26(19(17)10-15)30(28,29)16-4-2-1-3-5-16/h1-7,10-13H,8-9H2,(H3,22,23,27).
What are the key properties of 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylurea?
2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylurea has a molecular weight of 427.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylurea is sourced from PubChem (CID 118060594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).