4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-5-fluoro-2-hydroxybenzoic acid

C30H26F6N2O6S — CID 135257791

IUPAC4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C30H26F6N2O6S/c31-19-12-18(30(41)42)22(39)13-21(19)37(14-15-6-8-17(9-7-15)16-4-2-1-3-5-16)29(40)20-10-11-38(20)45(43,44)28-26(35)24(33)23(32)25(34)27(28)36/h6-9,12-13,16,20,39H,1-5,10-11,14H2,(H,41,42)/t20-/m1/s1
InChIKeyDSTDCVGDUDNSTO-HXUWFJFHSA-N
MW656.60 g/mol
LogP5.97
Rot. Bonds8

About 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-5-fluoro-2-hydroxybenzoic acid

4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 135257791) has the molecular formula C30H26F6N2O6S and a molecular weight of 656.60 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-5-fluoro-2-hydroxybenzoic acid
PubChem CID135257791
Molecular FormulaC30H26F6N2O6S
Molecular Weight656.60 g/mol
Exact Mass656.14
IUPAC Name4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C30H26F6N2O6S/c31-19-12-18(30(41)42)22(39)13-21(19)37(14-15-6-8-17(9-7-15)16-4-2-1-3-5-16)29(40)20-10-11-38(20)45(43,44)28-26(35)24(33)23(32)25(34)27(28)36/h6-9,12-13,16,20,39H,1-5,10-11,14H2,(H,41,42)/t20-/m1/s1
InChIKeyDSTDCVGDUDNSTO-HXUWFJFHSA-N
XLogP5.97
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.60
LogP ≤ 55.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-5-fluoro-2-hydroxybenzoic acid (CID 135257791) is 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-5-fluoro-2-hydroxybenzoic acid is O=C(O)c1cc(F)c(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O.
What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is DSTDCVGDUDNSTO-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H26F6N2O6S/c31-19-12-18(30(41)42)22(39)13-21(19)37(14-15-6-8-17(9-7-15)16-4-2-1-3-5-16)29(40)20-10-11-38(20)45(43,44)28-26(35)24(33)23(32)25(34)27(28)36/h6-9,12-13,16,20,39H,1-5,10-11,14H2,(H,41,42)/t20-/m1/s1.
What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-5-fluoro-2-hydroxybenzoic acid?
4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 656.60 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 135257791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).