2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide

C36H31ClF6N2O5S — CID 166728138

IUPAC2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide
SMILESCc1cc(C(O)O)ccc1N(Cc1cc(C2CC2)cc(C2CC2)c1)C(=O)CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C36H31ClF6N2O5S/c1-18-10-22(36(47)48)7-9-28(18)45(15-19-11-24(20-2-3-20)13-25(12-19)21-4-5-21)29(46)17-44(16-23-6-8-26(38)14-27(23)37)51(49,50)35-33(42)31(40)30(39)32(41)34(35)43/h6-14,20-21,36,47-48H,2-5,15-17H2,1H3
InChIKeyQKUBTKSMLDLAMU-UHFFFAOYSA-N
MW753.16 g/mol
LogP7.65
Rot. Bonds12

About 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide

2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide (PubChem CID 166728138) has the molecular formula C36H31ClF6N2O5S and a molecular weight of 753.16 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide
PubChem CID166728138
Molecular FormulaC36H31ClF6N2O5S
Molecular Weight753.16 g/mol
Exact Mass752.15
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide
SMILESCc1cc(C(O)O)ccc1N(Cc1cc(C2CC2)cc(C2CC2)c1)C(=O)CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C36H31ClF6N2O5S/c1-18-10-22(36(47)48)7-9-28(18)45(15-19-11-24(20-2-3-20)13-25(12-19)21-4-5-21)29(46)17-44(16-23-6-8-26(38)14-27(23)37)51(49,50)35-33(42)31(40)30(39)32(41)34(35)43/h6-14,20-21,36,47-48H,2-5,15-17H2,1H3
InChIKeyQKUBTKSMLDLAMU-UHFFFAOYSA-N
XLogP7.65
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.16
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide (CID 166728138) is 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide is Cc1cc(C(O)O)ccc1N(Cc1cc(C2CC2)cc(C2CC2)c1)C(=O)CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide?
The InChIKey is QKUBTKSMLDLAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClF6N2O5S/c1-18-10-22(36(47)48)7-9-28(18)45(15-19-11-24(20-2-3-20)13-25(12-19)21-4-5-21)29(46)17-44(16-23-6-8-26(38)14-27(23)37)51(49,50)35-33(42)31(40)30(39)32(41)34(35)43/h6-14,20-21,36,47-48H,2-5,15-17H2,1H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide?
2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide has a molecular weight of 753.16 g/mol, XLogP of 7.65, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide is sourced from PubChem (CID 166728138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).