3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol

C59H48ClF2N5O11S3 — CID 159306966

IUPAC3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol
SMILESCc1ccc(Sc2ccccc2CNc2cc([N+](=O)[O-])cc(F)c2O)cc1.O=C(O)c1cccc(NCc2ccccc2S(=O)(=O)c2ccc(Cl)cc2)c1O.O=[N+]([O-])c1cc(F)c(O)c(NCc2ccccc2Sc2ccccc2)c1
InChIInChI=1S/C20H16ClNO5S.C20H17FN2O3S.C19H15FN2O3S/c21-14-8-10-15(11-9-14)28(26,27)18-7-2-1-4-13(18)12-22-17-6-3-5-16(19(17)23)20(24)25;1-13-6-8-16(9-7-13)27-19-5-3-2-4-14(19)12-22-18-11-15(23(25)26)10-17(21)20(18)24;20-16-10-14(22(24)25)11-17(19(16)23)21-12-13-6-4-5-9-18(13)26-15-7-2-1-3-8-15/h1-11,22-23H,12H2,(H,24,25);2-11,22,24H,12H2,1H3;1-11,21,23H,12H2
InChIKeyLCAPLLQGERHCEH-UHFFFAOYSA-N
MW1172.71 g/mol
LogP14.90
Rot. Bonds18

About 3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol

3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol (PubChem CID 159306966) has the molecular formula C59H48ClF2N5O11S3 and a molecular weight of 1172.71 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol
PubChem CID159306966
Molecular FormulaC59H48ClF2N5O11S3
Molecular Weight1172.71 g/mol
Exact Mass1171.22
IUPAC Name3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol
SMILESCc1ccc(Sc2ccccc2CNc2cc([N+](=O)[O-])cc(F)c2O)cc1.O=C(O)c1cccc(NCc2ccccc2S(=O)(=O)c2ccc(Cl)cc2)c1O.O=[N+]([O-])c1cc(F)c(O)c(NCc2ccccc2Sc2ccccc2)c1
InChIInChI=1S/C20H16ClNO5S.C20H17FN2O3S.C19H15FN2O3S/c21-14-8-10-15(11-9-14)28(26,27)18-7-2-1-4-13(18)12-22-17-6-3-5-16(19(17)23)20(24)25;1-13-6-8-16(9-7-13)27-19-5-3-2-4-14(19)12-22-18-11-15(23(25)26)10-17(21)20(18)24;20-16-10-14(22(24)25)11-17(19(16)23)21-12-13-6-4-5-9-18(13)26-15-7-2-1-3-8-15/h1-11,22-23H,12H2,(H,24,25);2-11,22,24H,12H2,1H3;1-11,21,23H,12H2
InChIKeyLCAPLLQGERHCEH-UHFFFAOYSA-N
XLogP14.90
TPSA254.50 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001172.71
LogP ≤ 514.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol?
The IUPAC name of 3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol (CID 159306966) is 3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol?
The canonical SMILES for 3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol is Cc1ccc(Sc2ccccc2CNc2cc([N+](=O)[O-])cc(F)c2O)cc1.O=C(O)c1cccc(NCc2ccccc2S(=O)(=O)c2ccc(Cl)cc2)c1O.O=[N+]([O-])c1cc(F)c(O)c(NCc2ccccc2Sc2ccccc2)c1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol?
The InChIKey is LCAPLLQGERHCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5S.C20H17FN2O3S.C19H15FN2O3S/c21-14-8-10-15(11-9-14)28(26,27)18-7-2-1-4-13(18)12-22-17-6-3-5-16(19(17)23)20(24)25;1-13-6-8-16(9-7-13)27-19-5-3-2-4-14(19)12-22-18-11-15(23(25)26)10-17(21)20(18)24;20-16-10-14(22(24)25)11-17(19(16)23)21-12-13-6-4-5-9-18(13)26-15-7-2-1-3-8-15/h1-11,22-23H,12H2,(H,24,25);2-11,22,24H,12H2,1H3;1-11,21,23H,12H2.
What are the key properties of 3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol?
3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol has a molecular weight of 1172.71 g/mol, XLogP of 14.90, 18 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol is sourced from PubChem (CID 159306966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).