4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid

C29H25F5N2O7S — CID 175343505

IUPAC4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@]2(O)CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C29H25F5N2O7S/c30-21-22(31)24(33)26(25(34)23(21)32)44(41,42)36-12-11-29(36,40)28(39)35(20-7-5-19(6-8-20)27(37)38)15-16-1-3-17(4-2-16)18-9-13-43-14-10-18/h1-8,18,40H,9-15H2,(H,37,38)/t29-/m1/s1
InChIKeyQCTLPVFKQNXIIC-GDLZYMKVSA-N
MW640.58 g/mol
LogP4.29
Rot. Bonds8

About 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid

4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid (PubChem CID 175343505) has the molecular formula C29H25F5N2O7S and a molecular weight of 640.58 g/mol. Its IUPAC name is 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid
PubChem CID175343505
Molecular FormulaC29H25F5N2O7S
Molecular Weight640.58 g/mol
Exact Mass640.13
IUPAC Name4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@]2(O)CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C29H25F5N2O7S/c30-21-22(31)24(33)26(25(34)23(21)32)44(41,42)36-12-11-29(36,40)28(39)35(20-7-5-19(6-8-20)27(37)38)15-16-1-3-17(4-2-16)18-9-13-43-14-10-18/h1-8,18,40H,9-15H2,(H,37,38)/t29-/m1/s1
InChIKeyQCTLPVFKQNXIIC-GDLZYMKVSA-N
XLogP4.29
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.58
LogP ≤ 54.29
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid?
The IUPAC name of 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid (CID 175343505) is 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid is O=C(O)c1ccc(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@]2(O)CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid?
The InChIKey is QCTLPVFKQNXIIC-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H25F5N2O7S/c30-21-22(31)24(33)26(25(34)23(21)32)44(41,42)36-12-11-29(36,40)28(39)35(20-7-5-19(6-8-20)27(37)38)15-16-1-3-17(4-2-16)18-9-13-43-14-10-18/h1-8,18,40H,9-15H2,(H,37,38)/t29-/m1/s1.
What are the key properties of 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid?
4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid has a molecular weight of 640.58 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-hydroxy-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]-[[4-(oxan-4-yl)phenyl]methyl]amino]benzoic acid is sourced from PubChem (CID 175343505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).