4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine

C106H94ClF9N10O20S2 — CID 159288462

IUPAC4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CN)c(F)c1.COC(=O)c1c(F)cccc1-c1ccc(CN)c(F)c1.COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCN(c4ccncc4)CC3)cc2)c(F)c1.COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(O)c2)c(F)c1.O=C(Cl)c1ccc(S(=O)(=O)F)c(O)c1.O=C(O)c1cccc(O)c1.c1cc(N2CCNCC2)ccn1
InChIInChI=1S/C31H28F2N4O5S.C22H17F2NO4.2C15H13F2NO2.C9H13N3.C7H4ClFO4S.C7H6O3/c1-42-31(39)29-26(3-2-4-27(29)32)22-5-6-23(28(33)19-22)20-35-30(38)21-7-9-25(10-8-21)43(40,41)37-17-15-36(16-18-37)24-11-13-34-14-12-24;1-29-22(28)20-17(6-3-7-18(20)23)13-8-9-15(19(24)11-13)12-25-21(27)14-4-2-5-16(26)10-14;2*1-20-15(19)14-11(3-2-4-12(14)16)9-5-6-10(8-18)13(17)7-9;1-3-10-4-2-9(1)12-7-5-11-6-8-12;8-7(11)4-1-2-6(5(10)3-4)14(9,12)13;8-6-3-1-2-5(4-6)7(9)10/h2-14,19H,15-18,20H2,1H3,(H,35,38);2-11,26H,12H2,1H3,(H,25,27);2*2-7H,8,18H2,1H3;1-4,11H,5-8H2;1-3,10H;1-4,8H,(H,9,10)
InChIKeyKZUQIHDAUJVOII-UHFFFAOYSA-N
MW2098.54 g/mol
LogP17.07
Rot. Bonds23

About 4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine

4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine (PubChem CID 159288462) has the molecular formula C106H94ClF9N10O20S2 and a molecular weight of 2098.54 g/mol. Its IUPAC name is 4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine.

Molecular Properties

Compound Name4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine
PubChem CID159288462
Molecular FormulaC106H94ClF9N10O20S2
Molecular Weight2098.54 g/mol
Exact Mass2096.56
IUPAC Name4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CN)c(F)c1.COC(=O)c1c(F)cccc1-c1ccc(CN)c(F)c1.COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCN(c4ccncc4)CC3)cc2)c(F)c1.COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(O)c2)c(F)c1.O=C(Cl)c1ccc(S(=O)(=O)F)c(O)c1.O=C(O)c1cccc(O)c1.c1cc(N2CCNCC2)ccn1
InChIInChI=1S/C31H28F2N4O5S.C22H17F2NO4.2C15H13F2NO2.C9H13N3.C7H4ClFO4S.C7H6O3/c1-42-31(39)29-26(3-2-4-27(29)32)22-5-6-23(28(33)19-22)20-35-30(38)21-7-9-25(10-8-21)43(40,41)37-17-15-36(16-18-37)24-11-13-34-14-12-24;1-29-22(28)20-17(6-3-7-18(20)23)13-8-9-15(19(24)11-13)12-25-21(27)14-4-2-5-16(26)10-14;2*1-20-15(19)14-11(3-2-4-12(14)16)9-5-6-10(8-18)13(17)7-9;1-3-10-4-2-9(1)12-7-5-11-6-8-12;8-7(11)4-1-2-6(5(10)3-4)14(9,12)13;8-6-3-1-2-5(4-6)7(9)10/h2-14,19H,15-18,20H2,1H3,(H,35,38);2-11,26H,12H2,1H3,(H,25,27);2*2-7H,8,18H2,1H3;1-4,11H,5-8H2;1-3,10H;1-4,8H,(H,9,10)
InChIKeyKZUQIHDAUJVOII-UHFFFAOYSA-N
XLogP17.07
TPSA446.31 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002098.54
LogP ≤ 517.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine with MolForge

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Related Compounds

Sodium;4-[[2-fluoro-4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]methylcarbamoyl]benzoic acid;methane;methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate;methyl 4-carbonochloridoylbenzoate;methyl 2-fluoro-6-[3-fluoro-4-[[(4-methoxycarbonylbenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine;hydroxide
CID 160674083

Frequently Asked Questions

What is the IUPAC name of 4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine?
The IUPAC name of 4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine (CID 159288462) is 4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine.
What is the SMILES notation for 4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine?
The canonical SMILES for 4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine is COC(=O)c1c(F)cccc1-c1ccc(CN)c(F)c1.COC(=O)c1c(F)cccc1-c1ccc(CN)c(F)c1.COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCN(c4ccncc4)CC3)cc2)c(F)c1.COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(O)c2)c(F)c1.O=C(Cl)c1ccc(S(=O)(=O)F)c(O)c1.O=C(O)c1cccc(O)c1.c1cc(N2CCNCC2)ccn1.
What is the InChIKey of 4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine?
The InChIKey is KZUQIHDAUJVOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O5S.C22H17F2NO4.2C15H13F2NO2.C9H13N3.C7H4ClFO4S.C7H6O3/c1-42-31(39)29-26(3-2-4-27(29)32)22-5-6-23(28(33)19-22)20-35-30(38)21-7-9-25(10-8-21)43(40,41)37-17-15-36(16-18-37)24-11-13-34-14-12-24;1-29-22(28)20-17(6-3-7-18(20)23)13-8-9-15(19(24)11-13)12-25-21(27)14-4-2-5-16(26)10-14;2*1-20-15(19)14-11(3-2-4-12(14)16)9-5-6-10(8-18)13(17)7-9;1-3-10-4-2-9(1)12-7-5-11-6-8-12;8-7(11)4-1-2-6(5(10)3-4)14(9,12)13;8-6-3-1-2-5(4-6)7(9)10/h2-14,19H,15-18,20H2,1H3,(H,35,38);2-11,26H,12H2,1H3,(H,25,27);2*2-7H,8,18H2,1H3;1-4,11H,5-8H2;1-3,10H;1-4,8H,(H,9,10).
What are the key properties of 4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine?
4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine has a molecular weight of 2098.54 g/mol, XLogP of 17.07, 23 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorosulfonyl-3-hydroxybenzoyl chloride;3-hydroxybenzoic acid;bis(methyl 2-[4-(aminomethyl)-3-fluorophenyl]-6-fluorobenzoate);methyl 2-fluoro-6-[3-fluoro-4-[[(3-hydroxybenzoyl)amino]methyl]phenyl]benzoate;methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazin-1-yl)sulfonylbenzoyl]amino]methyl]phenyl]benzoate;1-pyridin-4-ylpiperazine is sourced from PubChem (CID 159288462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).