bis[2,4-dichloro-6-[3-(dimethylamino)propylsulfamoyl]phenyl] oxalate

C24H30Cl4N4O8S2 — CID 70378311

IUPACbis[2,4-dichloro-6-[3-(dimethylamino)propylsulfamoyl]phenyl] oxalate
SMILESCN(C)CCCNS(=O)(=O)c1cc(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)cc1S(=O)(=O)NCCCN(C)C
InChIInChI=1S/C24H30Cl4N4O8S2/c1-31(2)9-5-7-29-41(35,36)19-13-15(25)11-17(27)21(19)39-23(33)24(34)40-22-18(28)12-16(26)14-20(22)42(37,38)30-8-6-10-32(3)4/h11-14,29-30H,5-10H2,1-4H3
InChIKeyQRVDVIDRACOTKI-UHFFFAOYSA-N
MW708.47 g/mol
LogP3.27
Rot. Bonds14

About bis[2,4-dichloro-6-[3-(dimethylamino)propylsulfamoyl]phenyl] oxalate

bis[2,4-dichloro-6-[3-(dimethylamino)propylsulfamoyl]phenyl] oxalate (PubChem CID 70378311) has the molecular formula C24H30Cl4N4O8S2 and a molecular weight of 708.47 g/mol. Its IUPAC name is bis[2,4-dichloro-6-[3-(dimethylamino)propylsulfamoyl]phenyl] oxalate.

Molecular Properties

Compound Namebis[2,4-dichloro-6-[3-(dimethylamino)propylsulfamoyl]phenyl] oxalate
PubChem CID70378311
Molecular FormulaC24H30Cl4N4O8S2
Molecular Weight708.47 g/mol
Exact Mass706.03
IUPAC Namebis[2,4-dichloro-6-[3-(dimethylamino)propylsulfamoyl]phenyl] oxalate
SMILESCN(C)CCCNS(=O)(=O)c1cc(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)cc1S(=O)(=O)NCCCN(C)C
InChIInChI=1S/C24H30Cl4N4O8S2/c1-31(2)9-5-7-29-41(35,36)19-13-15(25)11-17(27)21(19)39-23(33)24(34)40-22-18(28)12-16(26)14-20(22)42(37,38)30-8-6-10-32(3)4/h11-14,29-30H,5-10H2,1-4H3
InChIKeyQRVDVIDRACOTKI-UHFFFAOYSA-N
XLogP3.27
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[3-(dimethylamino)propyl]-2-methoxybenzenesulfonamide
CID 110758544
3,5-dichloro-N-[2-(dimethylamino)ethyl]-2-methoxybenzenesulfonamide
CID 110758543
5-chloro-N-[3-(dimethylamino)propyl]-2-methoxy-4-methylbenzenesulfonamide
CID 110757907
4-amino-5-chloro-N-[3-(dimethylamino)propyl]-2-methoxybenzenesulfonamide;hydrochloride
CID 3046709
5-bromo-4-[3-(dimethylamino)propylsulfamoyl]thiophene-2-carboxylic acid
CID 43351443
4-tert-butyl-N-[3-(dimethylamino)propyl]-2,6-dimethylbenzenesulfonamide
CID 110758589
N-[3-(dimethylamino)propyl]-2-hydroxybenzenesulfonamide
CID 81242201
methyl 2-[(2,4,6-trichlorophenyl)sulfonylamino]acetate
CID 43624222
5-chloro-2-methoxy-N,N-dimethyl-3-[2-(methylamino)ethylsulfamoyl]benzamide
CID 120894029
5-chloro-N-[2-(dimethylamino)ethyl]-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 106032746
2-amino-5-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 54888653
3-(2-aminoethylsulfamoyl)-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride
CID 120893948

Frequently Asked Questions

What is the IUPAC name of bis[2,4-dichloro-6-[3-(dimethylamino)propylsulfamoyl]phenyl] oxalate?
The IUPAC name of bis[2,4-dichloro-6-[3-(dimethylamino)propylsulfamoyl]phenyl] oxalate (CID 70378311) is bis[2,4-dichloro-6-[3-(dimethylamino)propylsulfamoyl]phenyl] oxalate.
What is the SMILES notation for bis[2,4-dichloro-6-[3-(dimethylamino)propylsulfamoyl]phenyl] oxalate?
The canonical SMILES for bis[2,4-dichloro-6-[3-(dimethylamino)propylsulfamoyl]phenyl] oxalate is CN(C)CCCNS(=O)(=O)c1cc(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)cc1S(=O)(=O)NCCCN(C)C.
What is the InChIKey of bis[2,4-dichloro-6-[3-(dimethylamino)propylsulfamoyl]phenyl] oxalate?
The InChIKey is QRVDVIDRACOTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl4N4O8S2/c1-31(2)9-5-7-29-41(35,36)19-13-15(25)11-17(27)21(19)39-23(33)24(34)40-22-18(28)12-16(26)14-20(22)42(37,38)30-8-6-10-32(3)4/h11-14,29-30H,5-10H2,1-4H3.
What are the key properties of bis[2,4-dichloro-6-[3-(dimethylamino)propylsulfamoyl]phenyl] oxalate?
bis[2,4-dichloro-6-[3-(dimethylamino)propylsulfamoyl]phenyl] oxalate has a molecular weight of 708.47 g/mol, XLogP of 3.27, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,4-dichloro-6-[3-(dimethylamino)propylsulfamoyl]phenyl] oxalate is sourced from PubChem (CID 70378311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).