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

C24H30BN3O5S — CID 174171872

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]sulfonylurea
SMILESCN1CCOB(c2cccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2)OCC1
InChIInChI=1S/C24H30BN3O5S/c1-28-11-13-32-25(33-14-12-28)19-7-4-8-20(16-19)34(30,31)27-24(29)26-23-21-9-2-5-17(21)15-18-6-3-10-22(18)23/h4,7-8,15-16H,2-3,5-6,9-14H2,1H3,(H2,26,27,29)
InChIKeyOPAMVXQKAKPCHZ-UHFFFAOYSA-N
MW483.40 g/mol
LogP1.85
Rot. Bonds4

About 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

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 (PubChem CID 174171872) has the molecular formula C24H30BN3O5S and a molecular weight of 483.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]sulfonylurea
PubChem CID174171872
Molecular FormulaC24H30BN3O5S
Molecular Weight483.40 g/mol
Exact Mass483.20
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]sulfonylurea
SMILESCN1CCOB(c2cccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2)OCC1
InChIInChI=1S/C24H30BN3O5S/c1-28-11-13-32-25(33-14-12-28)19-7-4-8-20(16-19)34(30,31)27-24(29)26-23-21-9-2-5-17(21)15-18-6-3-10-22(18)23/h4,7-8,15-16H,2-3,5-6,9-14H2,1H3,(H2,26,27,29)
InChIKeyOPAMVXQKAKPCHZ-UHFFFAOYSA-N
XLogP1.85
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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deca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 161100934
1-(2,5-dimethyltriazol-4-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
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1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-pyrimidin-5-ylsulfonylurea
CID 137404275
1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137402954
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea
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1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-1-ylsulfonylurea
CID 130356216
N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide
CID 142478770
1-(1-acetylpyrazol-4-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
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CID 175947001
CID 175947001
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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCOB(c2cccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2)OCC1.
What is the InChIKey of 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?
The InChIKey is OPAMVXQKAKPCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BN3O5S/c1-28-11-13-32-25(33-14-12-28)19-7-4-8-20(16-19)34(30,31)27-24(29)26-23-21-9-2-5-17(21)15-18-6-3-10-22(18)23/h4,7-8,15-16H,2-3,5-6,9-14H2,1H3,(H2,26,27,29).
What are the key properties of 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?
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 has a molecular weight of 483.40 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-[3-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]sulfonylurea is sourced from PubChem (CID 174171872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).