tert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate

C23H29ClF3N5O5S2 — CID 134523336

IUPACtert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1C(=O)NCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C23H29ClF3N5O5S2/c1-22(2,3)37-21(34)32-13-23(26,27)12-17(32)19(33)29-7-5-4-6-28-16-11-15(25)18(10-14(16)24)39(35,36)31-20-30-8-9-38-20/h8-11,17,28H,4-7,12-13H2,1-3H3,(H,29,33)(H,30,31)
InChIKeyUSOMPQSCYJRJMY-UHFFFAOYSA-N
MW612.10 g/mol
LogP4.69
Rot. Bonds10

About tert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 134523336) has the molecular formula C23H29ClF3N5O5S2 and a molecular weight of 612.10 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID134523336
Molecular FormulaC23H29ClF3N5O5S2
Molecular Weight612.10 g/mol
Exact Mass611.13
IUPAC Nametert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1C(=O)NCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C23H29ClF3N5O5S2/c1-22(2,3)37-21(34)32-13-23(26,27)12-17(32)19(33)29-7-5-4-6-28-16-11-15(25)18(10-14(16)24)39(35,36)31-20-30-8-9-38-20/h8-11,17,28H,4-7,12-13H2,1-3H3,(H,29,33)(H,30,31)
InChIKeyUSOMPQSCYJRJMY-UHFFFAOYSA-N
XLogP4.69
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.10
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 134523336) is tert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1C(=O)NCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of tert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is USOMPQSCYJRJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF3N5O5S2/c1-22(2,3)37-21(34)32-13-23(26,27)12-17(32)19(33)29-7-5-4-6-28-16-11-15(25)18(10-14(16)24)39(35,36)31-20-30-8-9-38-20/h8-11,17,28H,4-7,12-13H2,1-3H3,(H,29,33)(H,30,31).
What are the key properties of tert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 612.10 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 134523336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).