4-[(4-tert-butylphenyl)methyl-[2-[methylsulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide

C28H28F5N3O5S — CID 155512997

IUPAC4-[(4-tert-butylphenyl)methyl-[2-[methylsulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide
SMILESCC(C)(C)c1ccc(CN(C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(C)(=O)=O)c2ccc(C(=O)NO)cc2)cc1
InChIInChI=1S/C28H28F5N3O5S/c1-28(2,3)18-9-5-16(6-10-18)13-36(19-11-7-17(8-12-19)27(38)34-39)21(37)15-35(42(4,40)41)14-20-22(29)24(31)26(33)25(32)23(20)30/h5-12,39H,13-15H2,1-4H3,(H,34,38)
InChIKeyFPYUBSPWRJPVRQ-UHFFFAOYSA-N
MW613.61 g/mol
LogP4.79
Rot. Bonds9

About 4-[(4-tert-butylphenyl)methyl-[2-[methylsulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide

4-[(4-tert-butylphenyl)methyl-[2-[methylsulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide (PubChem CID 155512997) has the molecular formula C28H28F5N3O5S and a molecular weight of 613.61 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methyl-[2-[methylsulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methyl-[2-[methylsulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide
PubChem CID155512997
Molecular FormulaC28H28F5N3O5S
Molecular Weight613.61 g/mol
Exact Mass613.17
IUPAC Name4-[(4-tert-butylphenyl)methyl-[2-[methylsulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide
SMILESCC(C)(C)c1ccc(CN(C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(C)(=O)=O)c2ccc(C(=O)NO)cc2)cc1
InChIInChI=1S/C28H28F5N3O5S/c1-28(2,3)18-9-5-16(6-10-18)13-36(19-11-7-17(8-12-19)27(38)34-39)21(37)15-35(42(4,40)41)14-20-22(29)24(31)26(33)25(32)23(20)30/h5-12,39H,13-15H2,1-4H3,(H,34,38)
InChIKeyFPYUBSPWRJPVRQ-UHFFFAOYSA-N
XLogP4.79
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.61
LogP ≤ 54.79
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(4-fluorophenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]-methylamino]-N-hydroxybenzamide
CID 155544728
N-tert-butyl-4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 53282591
N-hydroxy-4-[[2-methylpropyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]benzamide
CID 155155859
4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid
CID 123351588
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid
CID 162565128
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126032247
2-[benzyl(methylsulfonyl)amino]-N-(4-tert-butylphenyl)acetamide
CID 113150464
4-tert-butyl-N-[2-(4-fluoro-N-methylsulfonylanilino)ethyl]benzamide
CID 113069749
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680760
4-[[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]-N-hydroxybenzamide
CID 155155872
4-[[(3-fluoro-4-methylphenyl)methyl-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]amino]methyl]-N-hydroxybenzamide
CID 155155767
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132678687

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methyl-[2-[methylsulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide?
The IUPAC name of 4-[(4-tert-butylphenyl)methyl-[2-[methylsulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide (CID 155512997) is 4-[(4-tert-butylphenyl)methyl-[2-[methylsulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methyl-[2-[methylsulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide?
The canonical SMILES for 4-[(4-tert-butylphenyl)methyl-[2-[methylsulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide is CC(C)(C)c1ccc(CN(C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(C)(=O)=O)c2ccc(C(=O)NO)cc2)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methyl-[2-[methylsulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide?
The InChIKey is FPYUBSPWRJPVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N3O5S/c1-28(2,3)18-9-5-16(6-10-18)13-36(19-11-7-17(8-12-19)27(38)34-39)21(37)15-35(42(4,40)41)14-20-22(29)24(31)26(33)25(32)23(20)30/h5-12,39H,13-15H2,1-4H3,(H,34,38).
What are the key properties of 4-[(4-tert-butylphenyl)methyl-[2-[methylsulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide?
4-[(4-tert-butylphenyl)methyl-[2-[methylsulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide has a molecular weight of 613.61 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methyl-[2-[methylsulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-N-hydroxybenzamide is sourced from PubChem (CID 155512997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).