1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide

C21H18F3NO4S2 — CID 129188609

IUPAC1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1ccc2c(c1)OC[C@@H](Cc1cccs1)[C@@H]2O)C(F)(F)F
InChIInChI=1S/C21H18F3NO4S2/c22-21(23,24)31(27,28)25-18-6-2-1-5-16(18)13-7-8-17-19(11-13)29-12-14(20(17)26)10-15-4-3-9-30-15/h1-9,11,14,20,25-26H,10,12H2/t14-,20+/m1/s1
InChIKeyOQSRFWLTERBAMO-VLIAUNLRSA-N
MW469.51 g/mol
LogP4.96
Rot. Bonds5

About 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (PubChem CID 129188609) has the molecular formula C21H18F3NO4S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
PubChem CID129188609
Molecular FormulaC21H18F3NO4S2
Molecular Weight469.51 g/mol
Exact Mass469.06
IUPAC Name1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1ccc2c(c1)OC[C@@H](Cc1cccs1)[C@@H]2O)C(F)(F)F
InChIInChI=1S/C21H18F3NO4S2/c22-21(23,24)31(27,28)25-18-6-2-1-5-16(18)13-7-8-17-19(11-13)29-12-14(20(17)26)10-15-4-3-9-30-15/h1-9,11,14,20,25-26H,10,12H2/t14-,20+/m1/s1
InChIKeyOQSRFWLTERBAMO-VLIAUNLRSA-N
XLogP4.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (CID 129188609) is 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is O=S(=O)(Nc1ccccc1-c1ccc2c(c1)OC[C@@H](Cc1cccs1)[C@@H]2O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The InChIKey is OQSRFWLTERBAMO-VLIAUNLRSA-N. The full InChI is InChI=1S/C21H18F3NO4S2/c22-21(23,24)31(27,28)25-18-6-2-1-5-16(18)13-7-8-17-19(11-13)29-12-14(20(17)26)10-15-4-3-9-30-15/h1-9,11,14,20,25-26H,10,12H2/t14-,20+/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide has a molecular weight of 469.51 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 129188609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).