[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenyl] cyclopropanecarboxylate

C26H21ClF2N2O5S — CID 146545785

IUPAC[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenyl] cyclopropanecarboxylate
SMILESO=C(Oc1c(Cl)cc(C(=O)N2CCC2)cc1S(=O)(=O)Nc1cc(-c2ccccc2)c(F)cc1F)C1CC1
InChIInChI=1S/C26H21ClF2N2O5S/c27-19-11-17(25(32)31-9-4-10-31)12-23(24(19)36-26(33)16-7-8-16)37(34,35)30-22-13-18(20(28)14-21(22)29)15-5-2-1-3-6-15/h1-3,5-6,11-14,16,30H,4,7-10H2
InChIKeyNXOBYDDXMPZEJZ-UHFFFAOYSA-N
MW546.98 g/mol
LogP5.25
Rot. Bonds7

About [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenyl] cyclopropanecarboxylate

[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenyl] cyclopropanecarboxylate (PubChem CID 146545785) has the molecular formula C26H21ClF2N2O5S and a molecular weight of 546.98 g/mol. Its IUPAC name is [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenyl] cyclopropanecarboxylate
PubChem CID146545785
Molecular FormulaC26H21ClF2N2O5S
Molecular Weight546.98 g/mol
Exact Mass546.08
IUPAC Name[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenyl] cyclopropanecarboxylate
SMILESO=C(Oc1c(Cl)cc(C(=O)N2CCC2)cc1S(=O)(=O)Nc1cc(-c2ccccc2)c(F)cc1F)C1CC1
InChIInChI=1S/C26H21ClF2N2O5S/c27-19-11-17(25(32)31-9-4-10-31)12-23(24(19)36-26(33)16-7-8-16)37(34,35)30-22-13-18(20(28)14-21(22)29)15-5-2-1-3-6-15/h1-3,5-6,11-14,16,30H,4,7-10H2
InChIKeyNXOBYDDXMPZEJZ-UHFFFAOYSA-N
XLogP5.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenyl] cyclopropanecarboxylate (CID 146545785) is [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenyl] cyclopropanecarboxylate is O=C(Oc1c(Cl)cc(C(=O)N2CCC2)cc1S(=O)(=O)Nc1cc(-c2ccccc2)c(F)cc1F)C1CC1.
What is the InChIKey of [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenyl] cyclopropanecarboxylate?
The InChIKey is NXOBYDDXMPZEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N2O5S/c27-19-11-17(25(32)31-9-4-10-31)12-23(24(19)36-26(33)16-7-8-16)37(34,35)30-22-13-18(20(28)14-21(22)29)15-5-2-1-3-6-15/h1-3,5-6,11-14,16,30H,4,7-10H2.
What are the key properties of [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenyl] cyclopropanecarboxylate?
[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenyl] cyclopropanecarboxylate has a molecular weight of 546.98 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 146545785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).