sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide

C25H35F4N2NaO11S3 — CID 160924855

IUPACsodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide
SMILESC.CCCS(=O)(=O)N(c1ccc(F)c(C(=O)OC)c1F)S(=O)(=O)CCC.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F.[Na+].[OH-]
InChIInChI=1S/C14H19F2NO6S2.C10H11F2NO4S.CH4.Na.H2O/c1-4-8-24(19,20)17(25(21,22)9-5-2)11-7-6-10(15)12(13(11)16)14(18)23-3;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;;;/h6-7H,4-5,8-9H2,1-3H3;3-4,13H,2,5H2,1H3,(H,14,15);1H4;;1H2/q;;;+1;/p-1
InChIKeySSMVGQLCUVVSMU-UHFFFAOYSA-M
MW734.74 g/mol
LogP1.32
Rot. Bonds13

About sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide

sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide (PubChem CID 160924855) has the molecular formula C25H35F4N2NaO11S3 and a molecular weight of 734.74 g/mol. Its IUPAC name is sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide.

Molecular Properties

Compound Namesodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide
PubChem CID160924855
Molecular FormulaC25H35F4N2NaO11S3
Molecular Weight734.74 g/mol
Exact Mass734.12
IUPAC Namesodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide
SMILESC.CCCS(=O)(=O)N(c1ccc(F)c(C(=O)OC)c1F)S(=O)(=O)CCC.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F.[Na+].[OH-]
InChIInChI=1S/C14H19F2NO6S2.C10H11F2NO4S.CH4.Na.H2O/c1-4-8-24(19,20)17(25(21,22)9-5-2)11-7-6-10(15)12(13(11)16)14(18)23-3;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;;;/h6-7H,4-5,8-9H2,1-3H3;3-4,13H,2,5H2,1H3,(H,14,15);1H4;;1H2/q;;;+1;/p-1
InChIKeySSMVGQLCUVVSMU-UHFFFAOYSA-M
XLogP1.32
TPSA211.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.74
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid
CID 123294885
2,6-difluoro-3-(pentylsulfonylamino)benzoic acid
CID 135240282
3-amino-2,6-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid
CID 162221178
3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid
CID 91565032
3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid
CID 158274953
3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoic acid
CID 67052501
6-fluoro-2-methoxy-3-(propylsulfonylamino)benzamide
CID 71207999
N-[3-[3-(4-chlorophenyl)quinoxaline-6-carbonyl]-2,4,5-trifluorophenyl]propane-1-sulfonamide;N-[3-[3-(4-chlorophenyl)quinoxaline-6-carbonyl]-2,4,5-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide;methane;methanol
CID 162133175
N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid
CID 158090082
N-(2,4-difluoro-3-propan-2-ylphenyl)propane-1-sulfonamide
CID 166951325
2,6-difluoro-3-(propylamino)benzoic acid
CID 171338126
butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate
CID 66827084

Frequently Asked Questions

What is the IUPAC name of sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide?
The IUPAC name of sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide (CID 160924855) is sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide.
What is the SMILES notation for sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide?
The canonical SMILES for sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide is C.CCCS(=O)(=O)N(c1ccc(F)c(C(=O)OC)c1F)S(=O)(=O)CCC.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F.[Na+].[OH-].
What is the InChIKey of sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide?
The InChIKey is SSMVGQLCUVVSMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19F2NO6S2.C10H11F2NO4S.CH4.Na.H2O/c1-4-8-24(19,20)17(25(21,22)9-5-2)11-7-6-10(15)12(13(11)16)14(18)23-3;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;;;/h6-7H,4-5,8-9H2,1-3H3;3-4,13H,2,5H2,1H3,(H,14,15);1H4;;1H2/q;;;+1;/p-1.
What are the key properties of sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide?
sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide has a molecular weight of 734.74 g/mol, XLogP of 1.32, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide is sourced from PubChem (CID 160924855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).