N-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide

C29H20BrCl2F5N2O6S — CID 166728213

IUPACN-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide
SMILESO=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1cc(Cl)cc(Br)c1)c1ccc(C(O)O)c(O)c1
InChIInChI=1S/C29H20BrCl2F5N2O6S/c30-16-7-15(8-18(32)9-16)12-39(19-5-6-20(29(42)43)21(40)10-19)22(41)13-38(11-14-1-3-17(31)4-2-14)46(44,45)28-26(36)24(34)23(33)25(35)27(28)37/h1-10,29,40,42-43H,11-13H2
InChIKeyJJSVYMJRJITKTO-UHFFFAOYSA-N
MW770.35 g/mol
LogP6.56
Rot. Bonds10

About N-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide

N-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide (PubChem CID 166728213) has the molecular formula C29H20BrCl2F5N2O6S and a molecular weight of 770.35 g/mol. Its IUPAC name is N-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide.

Molecular Properties

Compound NameN-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide
PubChem CID166728213
Molecular FormulaC29H20BrCl2F5N2O6S
Molecular Weight770.35 g/mol
Exact Mass767.95
IUPAC NameN-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide
SMILESO=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1cc(Cl)cc(Br)c1)c1ccc(C(O)O)c(O)c1
InChIInChI=1S/C29H20BrCl2F5N2O6S/c30-16-7-15(8-18(32)9-16)12-39(19-5-6-20(29(42)43)21(40)10-19)22(41)13-38(11-14-1-3-17(31)4-2-14)46(44,45)28-26(36)24(34)23(33)25(35)27(28)37/h1-10,29,40,42-43H,11-13H2
InChIKeyJJSVYMJRJITKTO-UHFFFAOYSA-N
XLogP6.56
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.35
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid
CID 118554144
N-[(2,6-ditert-butyl-4-pyridinyl)methyl]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]-2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetamide
CID 166728175
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid
CID 162565128
4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,3,5,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
CID 73334352
4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 156851786
4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 73334249
4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 73334464
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]acetamide
CID 137168159
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2R)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-methylpentanoyl]amino]-2-hydroxybenzoic acid
CID 156851299
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
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2S)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid
CID 156851320
N-[(4-chlorophenyl)methyl]-2-(dimethylamino)-N-(4-hydroxyphenyl)acetamide
CID 144619641

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide?
The IUPAC name of N-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide (CID 166728213) is N-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide.
What is the SMILES notation for N-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide?
The canonical SMILES for N-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide is O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1cc(Cl)cc(Br)c1)c1ccc(C(O)O)c(O)c1.
What is the InChIKey of N-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide?
The InChIKey is JJSVYMJRJITKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BrCl2F5N2O6S/c30-16-7-15(8-18(32)9-16)12-39(19-5-6-20(29(42)43)21(40)10-19)22(41)13-38(11-14-1-3-17(31)4-2-14)46(44,45)28-26(36)24(34)23(33)25(35)27(28)37/h1-10,29,40,42-43H,11-13H2.
What are the key properties of N-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide?
N-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide has a molecular weight of 770.35 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide is sourced from PubChem (CID 166728213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).