1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea

C22H25ClN3O6S- — CID 163978081

IUPAC1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)N([O-])S(=O)(=O)N(c1ccc(Cl)o1)C1CCOCC1
InChIInChI=1S/C22H25ClN3O6S/c23-19-7-8-20(32-19)25(16-9-11-31-12-10-16)33(29,30)26(28)22(27)24-21-17-5-1-3-14(17)13-15-4-2-6-18(15)21/h7-8,13,16H,1-6,9-12H2,(H,24,27)/q-1
InChIKeyIXZJYUWCGFLLMR-UHFFFAOYSA-N
MW494.98 g/mol
LogP4.17
Rot. Bonds5

About 1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea

1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea (PubChem CID 163978081) has the molecular formula C22H25ClN3O6S- and a molecular weight of 494.98 g/mol. Its IUPAC name is 1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea.

Molecular Properties

Compound Name1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea
PubChem CID163978081
Molecular FormulaC22H25ClN3O6S-
Molecular Weight494.98 g/mol
Exact Mass494.12
IUPAC Name1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)N([O-])S(=O)(=O)N(c1ccc(Cl)o1)C1CCOCC1
InChIInChI=1S/C22H25ClN3O6S/c23-19-7-8-20(32-19)25(16-9-11-31-12-10-16)33(29,30)26(28)22(27)24-21-17-5-1-3-14(17)13-15-4-2-6-18(15)21/h7-8,13,16H,1-6,9-12H2,(H,24,27)/q-1
InChIKeyIXZJYUWCGFLLMR-UHFFFAOYSA-N
XLogP4.17
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea?
The IUPAC name of 1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea (CID 163978081) is 1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea.
What is the SMILES notation for 1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea?
The canonical SMILES for 1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea is O=C(Nc1c2c(cc3c1CCC3)CCC2)N([O-])S(=O)(=O)N(c1ccc(Cl)o1)C1CCOCC1.
What is the InChIKey of 1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea?
The InChIKey is IXZJYUWCGFLLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN3O6S/c23-19-7-8-20(32-19)25(16-9-11-31-12-10-16)33(29,30)26(28)22(27)24-21-17-5-1-3-14(17)13-15-4-2-6-18(15)21/h7-8,13,16H,1-6,9-12H2,(H,24,27)/q-1.
What are the key properties of 1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea?
1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea has a molecular weight of 494.98 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea is sourced from PubChem (CID 163978081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).