N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide

C19H20F3NO3S2 — CID 90604777

IUPACN-[(4-phenylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1(Sc2ccccc2)CCOCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3S2/c20-19(21,22)15-5-4-8-17(13-15)28(24,25)23-14-18(9-11-26-12-10-18)27-16-6-2-1-3-7-16/h1-8,13,23H,9-12,14H2
InChIKeyWUWJJXGQFUKDHN-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.33
Rot. Bonds6

About N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide

N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 90604777) has the molecular formula C19H20F3NO3S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-phenylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID90604777
Molecular FormulaC19H20F3NO3S2
Molecular Weight431.50 g/mol
Exact Mass431.08
IUPAC NameN-[(4-phenylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1(Sc2ccccc2)CCOCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3S2/c20-19(21,22)15-5-4-8-17(13-15)28(24,25)23-14-18(9-11-26-12-10-18)27-16-6-2-1-3-7-16/h1-8,13,23H,9-12,14H2
InChIKeyWUWJJXGQFUKDHN-UHFFFAOYSA-N
XLogP4.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 90604777) is N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1(Sc2ccccc2)CCOCC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WUWJJXGQFUKDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3S2/c20-19(21,22)15-5-4-8-17(13-15)28(24,25)23-14-18(9-11-26-12-10-18)27-16-6-2-1-3-7-16/h1-8,13,23H,9-12,14H2.
What are the key properties of N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 431.50 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90604777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).