N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide

C19H20F3NO5S — CID 142370499

IUPACN-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(C(F)(F)F)ccc1S(=O)(=O)N[C@@]1(C)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChIInChI=1S/C19H20F3NO5S/c1-10-7-11(19(20,21)22)3-5-14(10)29(26,27)23-17(2)8-12-4-6-15-18(12,25)13(9-17)16(24)28-15/h3,5,7,9,12,15,23,25H,4,6,8H2,1-2H3/t12?,15-,17-,18+/m1/s1
InChIKeyVADVOEDFVTVRGP-QFQYZDGUSA-N
MW431.43 g/mol
LogP2.45
Rot. Bonds3

About N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 142370499) has the molecular formula C19H20F3NO5S and a molecular weight of 431.43 g/mol. Its IUPAC name is N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID142370499
Molecular FormulaC19H20F3NO5S
Molecular Weight431.43 g/mol
Exact Mass431.10
IUPAC NameN-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(C(F)(F)F)ccc1S(=O)(=O)N[C@@]1(C)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChIInChI=1S/C19H20F3NO5S/c1-10-7-11(19(20,21)22)3-5-14(10)29(26,27)23-17(2)8-12-4-6-15-18(12,25)13(9-17)16(24)28-15/h3,5,7,9,12,15,23,25H,4,6,8H2,1-2H3/t12?,15-,17-,18+/m1/s1
InChIKeyVADVOEDFVTVRGP-QFQYZDGUSA-N
XLogP2.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 142370499) is N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide is Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N[C@@]1(C)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O.
What is the InChIKey of N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VADVOEDFVTVRGP-QFQYZDGUSA-N. The full InChI is InChI=1S/C19H20F3NO5S/c1-10-7-11(19(20,21)22)3-5-14(10)29(26,27)23-17(2)8-12-4-6-15-18(12,25)13(9-17)16(24)28-15/h3,5,7,9,12,15,23,25H,4,6,8H2,1-2H3/t12?,15-,17-,18+/m1/s1.
What are the key properties of N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 431.43 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 142370499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).