tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate

C23H27ClFN3O5S — CID 167076712

IUPACtert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C(=O)OC(C)(C)C)C3)c2)c1
InChIInChI=1S/C23H27ClFN3O5S/c1-14-6-5-7-16(8-14)17-9-18(20(25)19(24)10-17)21(29)26-27-34(31,32)13-15-11-28(12-15)22(30)33-23(2,3)4/h5-10,15,27H,11-13H2,1-4H3,(H,26,29)
InChIKeyJLWIBMDEHZROMS-UHFFFAOYSA-N
MW512.00 g/mol
LogP3.89
Rot. Bonds6

About tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate

tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate (PubChem CID 167076712) has the molecular formula C23H27ClFN3O5S and a molecular weight of 512.00 g/mol. Its IUPAC name is tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate
PubChem CID167076712
Molecular FormulaC23H27ClFN3O5S
Molecular Weight512.00 g/mol
Exact Mass511.13
IUPAC Nametert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C(=O)OC(C)(C)C)C3)c2)c1
InChIInChI=1S/C23H27ClFN3O5S/c1-14-6-5-7-16(8-14)17-9-18(20(25)19(24)10-17)21(29)26-27-34(31,32)13-15-11-28(12-15)22(30)33-23(2,3)4/h5-10,15,27H,11-13H2,1-4H3,(H,26,29)
InChIKeyJLWIBMDEHZROMS-UHFFFAOYSA-N
XLogP3.89
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.00
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate (CID 167076712) is tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C(=O)OC(C)(C)C)C3)c2)c1.
What is the InChIKey of tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate?
The InChIKey is JLWIBMDEHZROMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O5S/c1-14-6-5-7-16(8-14)17-9-18(20(25)19(24)10-17)21(29)26-27-34(31,32)13-15-11-28(12-15)22(30)33-23(2,3)4/h5-10,15,27H,11-13H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate?
tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate has a molecular weight of 512.00 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate is sourced from PubChem (CID 167076712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).