3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid

C23H27Cl2N2O7PS2 — CID 67276103

IUPAC3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid
SMILESCCC(CC)(N(c1cccc2c(S(=O)(=O)N(C)C)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)P(=O)(O)O
InChIInChI=1S/C23H27Cl2N2O7PS2/c1-5-23(6-2,35(28,29)30)27(36(31,32)18-14-16(24)13-17(25)15-18)21-11-7-10-20-19(21)9-8-12-22(20)37(33,34)26(3)4/h7-15H,5-6H2,1-4H3,(H2,28,29,30)
InChIKeyGNCBZVGBCPBDBW-UHFFFAOYSA-N
MW609.49 g/mol
LogP5.29
Rot. Bonds9

About 3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid

3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid (PubChem CID 67276103) has the molecular formula C23H27Cl2N2O7PS2 and a molecular weight of 609.49 g/mol. Its IUPAC name is 3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid
PubChem CID67276103
Molecular FormulaC23H27Cl2N2O7PS2
Molecular Weight609.49 g/mol
Exact Mass608.04
IUPAC Name3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid
SMILESCCC(CC)(N(c1cccc2c(S(=O)(=O)N(C)C)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)P(=O)(O)O
InChIInChI=1S/C23H27Cl2N2O7PS2/c1-5-23(6-2,35(28,29)30)27(36(31,32)18-14-16(24)13-17(25)15-18)21-11-7-10-20-19(21)9-8-12-22(20)37(33,34)26(3)4/h7-15H,5-6H2,1-4H3,(H2,28,29,30)
InChIKeyGNCBZVGBCPBDBW-UHFFFAOYSA-N
XLogP5.29
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.49
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-dichlorophenyl)sulfonyl-(2-methylquinolin-8-yl)amino]pentan-3-ylphosphonic acid
CID 67276334
3-[(3,5-dichlorophenyl)sulfonyl-quinolin-6-ylamino]pentan-3-ylphosphonic acid
CID 67276567
3-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid
CID 67276131
5-[(3,5-dichlorophenyl)sulfonylamino]-N,N-dimethylnaphthalene-1-sulfonamide;methane
CID 159593175
[(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid
CID 59534098
[5-(dimethylamino)naphthalen-1-yl]sulfonylphosphonic acid
CID 23282453
N-benzyl-5-[(3,5-dichlorophenyl)sulfonyl-(diethoxyphosphorylmethyl)amino]naphthalene-1-carboxamide
CID 59534066
3,5-dichloro-N-(diethoxyphosphorylmethyl)-N-(3-methylquinolin-5-yl)benzenesulfonamide
CID 59534042
1-N,1-N,5-N-trimethylnaphthalene-1,5-disulfonamide
CID 54107174
2-[(5-cyanonaphthalen-1-yl)-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
CID 66908919
3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 142417239
4-chloro-N'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide
CID 56846965

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid (CID 67276103) is 3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid is CCC(CC)(N(c1cccc2c(S(=O)(=O)N(C)C)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)P(=O)(O)O.
What is the InChIKey of 3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid?
The InChIKey is GNCBZVGBCPBDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N2O7PS2/c1-5-23(6-2,35(28,29)30)27(36(31,32)18-14-16(24)13-17(25)15-18)21-11-7-10-20-19(21)9-8-12-22(20)37(33,34)26(3)4/h7-15H,5-6H2,1-4H3,(H2,28,29,30).
What are the key properties of 3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid?
3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid has a molecular weight of 609.49 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichlorophenyl)sulfonyl-[5-(dimethylsulfamoyl)naphthalen-1-yl]amino]pentan-3-ylphosphonic acid is sourced from PubChem (CID 67276103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).