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

C21H18F3NO3S2 — CID 129195794

IUPAC1,1,1-trifluoro-N-[2-[(3S)-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1ccc2c(c1)OC[C@H](Cc1cccs1)C2)C(F)(F)F
InChIInChI=1S/C21H18F3NO3S2/c22-21(23,24)30(26,27)25-19-6-2-1-5-18(19)15-7-8-16-10-14(13-28-20(16)12-15)11-17-4-3-9-29-17/h1-9,12,14,25H,10-11,13H2/t14-/m0/s1
InChIKeyOUHKEJVPIDFUCS-AWEZNQCLSA-N
MW453.51 g/mol
LogP5.47
Rot. Bonds5

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

1,1,1-trifluoro-N-[2-[(3S)-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (PubChem CID 129195794) has the molecular formula C21H18F3NO3S2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[(3S)-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[(3S)-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
PubChem CID129195794
Molecular FormulaC21H18F3NO3S2
Molecular Weight453.51 g/mol
Exact Mass453.07
IUPAC Name1,1,1-trifluoro-N-[2-[(3S)-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1ccc2c(c1)OC[C@H](Cc1cccs1)C2)C(F)(F)F
InChIInChI=1S/C21H18F3NO3S2/c22-21(23,24)30(26,27)25-19-6-2-1-5-18(19)15-7-8-16-10-14(13-28-20(16)12-15)11-17-4-3-9-29-17/h1-9,12,14,25H,10-11,13H2/t14-/m0/s1
InChIKeyOUHKEJVPIDFUCS-AWEZNQCLSA-N
XLogP5.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[(3S)-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[(3S)-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (CID 129195794) is 1,1,1-trifluoro-N-[2-[(3S)-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-[(3S)-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[(3S)-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is O=S(=O)(Nc1ccccc1-c1ccc2c(c1)OC[C@H](Cc1cccs1)C2)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[(3S)-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The InChIKey is OUHKEJVPIDFUCS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18F3NO3S2/c22-21(23,24)30(26,27)25-19-6-2-1-5-18(19)15-7-8-16-10-14(13-28-20(16)12-15)11-17-4-3-9-29-17/h1-9,12,14,25H,10-11,13H2/t14-/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[2-[(3S)-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[(3S)-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide has a molecular weight of 453.51 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[(3S)-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 129195794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).