1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea

C19H19N3O5S — CID 122480628

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5S/c23-19(21-28(26,27)15-9-7-14(8-10-15)22(24)25)20-18-16-5-1-3-12(16)11-13-4-2-6-17(13)18/h7-11H,1-6H2,(H2,20,21,23)
InChIKeyQHOZWZLWZDJITA-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.08
Rot. Bonds4

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea (PubChem CID 122480628) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea
PubChem CID122480628
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5S/c23-19(21-28(26,27)15-9-7-14(8-10-15)22(24)25)20-18-16-5-1-3-12(16)11-13-4-2-6-17(13)18/h7-11H,1-6H2,(H2,20,21,23)
InChIKeyQHOZWZLWZDJITA-UHFFFAOYSA-N
XLogP3.08
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide
CID 169259836
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-pyrimidin-5-ylsulfonylurea
CID 137404275
[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid
CID 163384508
3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]-N-prop-2-ynylpropanamide
CID 122480713
(2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide
CID 169259908
1-(4-chlorophenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 134114974
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyridazine-3-carboxamide
CID 137403461
1-(1-acetylpyrazol-4-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142478790
1-(4,6-dimethylpyrimidin-5-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155076553
1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea
CID 4630166
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea
CID 137403435

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea (CID 122480628) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea?
The InChIKey is QHOZWZLWZDJITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c23-19(21-28(26,27)15-9-7-14(8-10-15)22(24)25)20-18-16-5-1-3-12(16)11-13-4-2-6-17(13)18/h7-11H,1-6H2,(H2,20,21,23).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea has a molecular weight of 401.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 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-(4-nitrophenyl)sulfonylurea is sourced from PubChem (CID 122480628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).