N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide

C41H56ClN5O7S — CID 146671491

IUPACN-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2cc(C(=O)NCCOCCOCCCCCCCl)ccc2C(=O)N1S(=O)(=O)N(C)C
InChIInChI=1S/C41H56ClN5O7S/c1-7-45(8-2)31-16-19-34-37(28-31)54-38-29-32(46(9-3)10-4)17-20-35(38)41(34)36-27-30(15-18-33(36)40(49)47(41)55(50,51)44(5)6)39(48)43-22-24-53-26-25-52-23-14-12-11-13-21-42/h15-20,27-29H,7-14,21-26H2,1-6H3,(H,43,48)
InChIKeyCRIHGZYCBYZLOF-UHFFFAOYSA-N
MW798.45 g/mol
LogP6.60
Rot. Bonds21

About N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide

N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide (PubChem CID 146671491) has the molecular formula C41H56ClN5O7S and a molecular weight of 798.45 g/mol. Its IUPAC name is N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide
PubChem CID146671491
Molecular FormulaC41H56ClN5O7S
Molecular Weight798.45 g/mol
Exact Mass797.36
IUPAC NameN-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2cc(C(=O)NCCOCCOCCCCCCCl)ccc2C(=O)N1S(=O)(=O)N(C)C
InChIInChI=1S/C41H56ClN5O7S/c1-7-45(8-2)31-16-19-34-37(28-31)54-38-29-32(46(9-3)10-4)17-20-35(38)41(34)36-27-30(15-18-33(36)40(49)47(41)55(50,51)44(5)6)39(48)43-22-24-53-26-25-52-23-14-12-11-13-21-42/h15-20,27-29H,7-14,21-26H2,1-6H3,(H,43,48)
InChIKeyCRIHGZYCBYZLOF-UHFFFAOYSA-N
XLogP6.60
TPSA120.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.45
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide (CID 146671491) is N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2cc(C(=O)NCCOCCOCCCCCCCl)ccc2C(=O)N1S(=O)(=O)N(C)C.
What is the InChIKey of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide?
The InChIKey is CRIHGZYCBYZLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56ClN5O7S/c1-7-45(8-2)31-16-19-34-37(28-31)54-38-29-32(46(9-3)10-4)17-20-35(38)41(34)36-27-30(15-18-33(36)40(49)47(41)55(50,51)44(5)6)39(48)43-22-24-53-26-25-52-23-14-12-11-13-21-42/h15-20,27-29H,7-14,21-26H2,1-6H3,(H,43,48).
What are the key properties of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide?
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide has a molecular weight of 798.45 g/mol, XLogP of 6.60, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 146671491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).