1-(4-tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C21H26N2O4S — CID 134259763

IUPAC1-(4-tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)(C)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C21H26N2O4S/c1-21(2,3)15-11-18(27-12-15)28(25,26)23-20(24)22-19-16-8-4-6-13(16)10-14-7-5-9-17(14)19/h10-12H,4-9H2,1-3H3,(H2,22,23,24)
InChIKeyJHURPJUJPGHVIU-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.06
Rot. Bonds3

About 1-(4-tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-(4-tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 134259763) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(4-tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-(4-tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID134259763
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name1-(4-tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)(C)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C21H26N2O4S/c1-21(2,3)15-11-18(27-12-15)28(25,26)23-20(24)22-19-16-8-4-6-13(16)10-14-7-5-9-17(14)19/h10-12H,4-9H2,1-3H3,(H2,22,23,24)
InChIKeyJHURPJUJPGHVIU-UHFFFAOYSA-N
XLogP4.06
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-(4-tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 134259763) is 1-(4-tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-(4-tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-(4-tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC(C)(C)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1.
What is the InChIKey of 1-(4-tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is JHURPJUJPGHVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-21(2,3)15-11-18(27-12-15)28(25,26)23-20(24)22-19-16-8-4-6-13(16)10-14-7-5-9-17(14)19/h10-12H,4-9H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(4-tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-(4-tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 402.52 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylfuran-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 134259763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).