N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-difluoro-N-propan-2-ylcyclobutane-1-carboxamide

C25H27ClF3NO4S — CID 73296338

IUPACN-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-difluoro-N-propan-2-ylcyclobutane-1-carboxamide
SMILESCC(C)N(C(=O)C1CC(F)(F)C1)c1ccc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)cc1F
InChIInChI=1S/C25H27ClF3NO4S/c1-16(2)30(23(31)17-14-25(28,29)15-17)22-8-3-18(13-21(22)27)24(9-11-34-12-10-24)35(32,33)20-6-4-19(26)5-7-20/h3-8,13,16-17H,9-12,14-15H2,1-2H3
InChIKeyLUZUGXSUGDBAHF-UHFFFAOYSA-N
MW530.01 g/mol
LogP5.75
Rot. Bonds6

About N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-difluoro-N-propan-2-ylcyclobutane-1-carboxamide

N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-difluoro-N-propan-2-ylcyclobutane-1-carboxamide (PubChem CID 73296338) has the molecular formula C25H27ClF3NO4S and a molecular weight of 530.01 g/mol. Its IUPAC name is N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-difluoro-N-propan-2-ylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-difluoro-N-propan-2-ylcyclobutane-1-carboxamide
PubChem CID73296338
Molecular FormulaC25H27ClF3NO4S
Molecular Weight530.01 g/mol
Exact Mass529.13
IUPAC NameN-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-difluoro-N-propan-2-ylcyclobutane-1-carboxamide
SMILESCC(C)N(C(=O)C1CC(F)(F)C1)c1ccc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)cc1F
InChIInChI=1S/C25H27ClF3NO4S/c1-16(2)30(23(31)17-14-25(28,29)15-17)22-8-3-18(13-21(22)27)24(9-11-34-12-10-24)35(32,33)20-6-4-19(26)5-7-20/h3-8,13,16-17H,9-12,14-15H2,1-2H3
InChIKeyLUZUGXSUGDBAHF-UHFFFAOYSA-N
XLogP5.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.01
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-difluoro-N-propan-2-ylcyclobutane-1-carboxamide?
The IUPAC name of N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-difluoro-N-propan-2-ylcyclobutane-1-carboxamide (CID 73296338) is N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-difluoro-N-propan-2-ylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-difluoro-N-propan-2-ylcyclobutane-1-carboxamide?
The canonical SMILES for N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-difluoro-N-propan-2-ylcyclobutane-1-carboxamide is CC(C)N(C(=O)C1CC(F)(F)C1)c1ccc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)cc1F.
What is the InChIKey of N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-difluoro-N-propan-2-ylcyclobutane-1-carboxamide?
The InChIKey is LUZUGXSUGDBAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3NO4S/c1-16(2)30(23(31)17-14-25(28,29)15-17)22-8-3-18(13-21(22)27)24(9-11-34-12-10-24)35(32,33)20-6-4-19(26)5-7-20/h3-8,13,16-17H,9-12,14-15H2,1-2H3.
What are the key properties of N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-difluoro-N-propan-2-ylcyclobutane-1-carboxamide?
N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-difluoro-N-propan-2-ylcyclobutane-1-carboxamide has a molecular weight of 530.01 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-difluoro-N-propan-2-ylcyclobutane-1-carboxamide is sourced from PubChem (CID 73296338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).