1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea

C22H26N2O5S — CID 166496178

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea
SMILESCC1Cc2cc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)oc2C(O)C1
InChIInChI=1S/C22H26N2O5S/c1-12-8-15-11-19(29-21(15)18(25)9-12)30(27,28)24-22(26)23-20-16-6-2-4-13(16)10-14-5-3-7-17(14)20/h10-12,18,25H,2-9H2,1H3,(H2,23,24,26)
InChIKeyUSHAKCILQUPQJK-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.38
Rot. Bonds3

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea (PubChem CID 166496178) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea
PubChem CID166496178
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea
SMILESCC1Cc2cc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)oc2C(O)C1
InChIInChI=1S/C22H26N2O5S/c1-12-8-15-11-19(29-21(15)18(25)9-12)30(27,28)24-22(26)23-20-16-6-2-4-13(16)10-14-5-3-7-17(14)20/h10-12,18,25H,2-9H2,1H3,(H2,23,24,26)
InChIKeyUSHAKCILQUPQJK-UHFFFAOYSA-N
XLogP3.38
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea
CID 155578007
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1S,8R)-7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea
CID 155578059
1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 134247768
1-(3,5-dimethylmorpholin-4-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 130356184
1-(4,6-dimethylpyrimidin-5-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155076553
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylurea
CID 130356337
1-(3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonyl)-3-(5-propan-2-yl-2,3-dihydro-1H-inden-4-yl)urea
CID 156857503
1-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfonyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl)urea
CID 134258190
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]sulfonylurea
CID 174171872
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-pyrimidin-5-ylsulfonylurea
CID 137404275
CID 175753214
CID 175753214
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethylpyrimidine-5-carboxamide
CID 137404276

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea (CID 166496178) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea is CC1Cc2cc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)oc2C(O)C1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea?
The InChIKey is USHAKCILQUPQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-12-8-15-11-19(29-21(15)18(25)9-12)30(27,28)24-22(26)23-20-16-6-2-4-13(16)10-14-5-3-7-17(14)20/h10-12,18,25H,2-9H2,1H3,(H2,23,24,26).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea has a molecular weight of 430.53 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea is sourced from PubChem (CID 166496178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).