N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-dimethyl-N-propan-2-ylbutanamide

C26H33ClFNO4S — CID 73296188

IUPACN-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-dimethyl-N-propan-2-ylbutanamide
SMILESCC(C)N(C(=O)CC(C)(C)C)c1ccc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)cc1F
InChIInChI=1S/C26H33ClFNO4S/c1-18(2)29(24(30)17-25(3,4)5)23-11-6-19(16-22(23)28)26(12-14-33-15-13-26)34(31,32)21-9-7-20(27)8-10-21/h6-11,16,18H,12-15,17H2,1-5H3
InChIKeyQFBABFXYRPQAAR-UHFFFAOYSA-N
MW510.07 g/mol
LogP6.14
Rot. Bonds6

About N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-dimethyl-N-propan-2-ylbutanamide

N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-dimethyl-N-propan-2-ylbutanamide (PubChem CID 73296188) has the molecular formula C26H33ClFNO4S and a molecular weight of 510.07 g/mol. Its IUPAC name is N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-dimethyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound NameN-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-dimethyl-N-propan-2-ylbutanamide
PubChem CID73296188
Molecular FormulaC26H33ClFNO4S
Molecular Weight510.07 g/mol
Exact Mass509.18
IUPAC NameN-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-dimethyl-N-propan-2-ylbutanamide
SMILESCC(C)N(C(=O)CC(C)(C)C)c1ccc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)cc1F
InChIInChI=1S/C26H33ClFNO4S/c1-18(2)29(24(30)17-25(3,4)5)23-11-6-19(16-22(23)28)26(12-14-33-15-13-26)34(31,32)21-9-7-20(27)8-10-21/h6-11,16,18H,12-15,17H2,1-5H3
InChIKeyQFBABFXYRPQAAR-UHFFFAOYSA-N
XLogP6.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.07
LogP ≤ 56.14
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-dimethyl-N-propan-2-ylbutanamide?
The IUPAC name of N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-dimethyl-N-propan-2-ylbutanamide (CID 73296188) is N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-dimethyl-N-propan-2-ylbutanamide.
What is the SMILES notation for N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-dimethyl-N-propan-2-ylbutanamide?
The canonical SMILES for N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-dimethyl-N-propan-2-ylbutanamide is CC(C)N(C(=O)CC(C)(C)C)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-dimethyl-N-propan-2-ylbutanamide?
The InChIKey is QFBABFXYRPQAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFNO4S/c1-18(2)29(24(30)17-25(3,4)5)23-11-6-19(16-22(23)28)26(12-14-33-15-13-26)34(31,32)21-9-7-20(27)8-10-21/h6-11,16,18H,12-15,17H2,1-5H3.
What are the key properties of N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-dimethyl-N-propan-2-ylbutanamide?
N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-3,3-dimethyl-N-propan-2-ylbutanamide has a molecular weight of 510.07 g/mol, XLogP of 6.14, 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-dimethyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 73296188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).