[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid

C20H23BN2O6S — CID 163384508

IUPAC[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccc(CB(O)O)c(O)c1
InChIInChI=1S/C20H23BN2O6S/c24-18-10-15(8-7-14(18)11-21(26)27)30(28,29)23-20(25)22-19-16-5-1-3-12(16)9-13-4-2-6-17(13)19/h7-10,24,26-27H,1-6,11H2,(H2,22,23,25)
InChIKeyKTQGANMHJYVDGD-UHFFFAOYSA-N
MW430.29 g/mol
LogP1.43
Rot. Bonds5

About [4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid

[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid (PubChem CID 163384508) has the molecular formula C20H23BN2O6S and a molecular weight of 430.29 g/mol. Its IUPAC name is [4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid.

Molecular Properties

Compound Name[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid
PubChem CID163384508
Molecular FormulaC20H23BN2O6S
Molecular Weight430.29 g/mol
Exact Mass430.14
IUPAC Name[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccc(CB(O)O)c(O)c1
InChIInChI=1S/C20H23BN2O6S/c24-18-10-15(8-7-14(18)11-21(26)27)30(28,29)23-20(25)22-19-16-5-1-3-12(16)9-13-4-2-6-17(13)19/h7-10,24,26-27H,1-6,11H2,(H2,22,23,25)
InChIKeyKTQGANMHJYVDGD-UHFFFAOYSA-N
XLogP1.43
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea
CID 122480628
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
6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyridazine-3-carboxamide
CID 137403461
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-methoxy-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenyl]sulfonylurea
CID 163384365
3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]-N-prop-2-ynylpropanamide
CID 122480713
1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 130356278
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea
CID 157113726
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-[6-(dimethylamino)pyridazin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403949
1-(1-acetylpyrazol-4-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142478790
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397

Frequently Asked Questions

What is the IUPAC name of [4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid?
The IUPAC name of [4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid (CID 163384508) is [4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid.
What is the SMILES notation for [4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid?
The canonical SMILES for [4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccc(CB(O)O)c(O)c1.
What is the InChIKey of [4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid?
The InChIKey is KTQGANMHJYVDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O6S/c24-18-10-15(8-7-14(18)11-21(26)27)30(28,29)23-20(25)22-19-16-5-1-3-12(16)9-13-4-2-6-17(13)19/h7-10,24,26-27H,1-6,11H2,(H2,22,23,25).
What are the key properties of [4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid?
[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid has a molecular weight of 430.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid is sourced from PubChem (CID 163384508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).