1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide

C21H19F3N2O4S2 — CID 129188551

IUPAC1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESCc1cnc(C[C@@H]2COc3cc(-c4ccccc4NS(=O)(=O)C(F)(F)F)ccc3[C@H]2O)s1
InChIInChI=1S/C21H19F3N2O4S2/c1-12-10-25-19(31-12)9-14-11-30-18-8-13(6-7-16(18)20(14)27)15-4-2-3-5-17(15)26-32(28,29)21(22,23)24/h2-8,10,14,20,26-27H,9,11H2,1H3/t14-,20+/m1/s1
InChIKeyXMKBRYVDGNDSKT-VLIAUNLRSA-N
MW484.52 g/mol
LogP4.66
Rot. Bonds5

About 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (PubChem CID 129188551) has the molecular formula C21H19F3N2O4S2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
PubChem CID129188551
Molecular FormulaC21H19F3N2O4S2
Molecular Weight484.52 g/mol
Exact Mass484.07
IUPAC Name1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESCc1cnc(C[C@@H]2COc3cc(-c4ccccc4NS(=O)(=O)C(F)(F)F)ccc3[C@H]2O)s1
InChIInChI=1S/C21H19F3N2O4S2/c1-12-10-25-19(31-12)9-14-11-30-18-8-13(6-7-16(18)20(14)27)15-4-2-3-5-17(15)26-32(28,29)21(22,23)24/h2-8,10,14,20,26-27H,9,11H2,1H3/t14-,20+/m1/s1
InChIKeyXMKBRYVDGNDSKT-VLIAUNLRSA-N
XLogP4.66
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (CID 129188551) is 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-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-[(5-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is Cc1cnc(C[C@@H]2COc3cc(-c4ccccc4NS(=O)(=O)C(F)(F)F)ccc3[C@H]2O)s1.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The InChIKey is XMKBRYVDGNDSKT-VLIAUNLRSA-N. The full InChI is InChI=1S/C21H19F3N2O4S2/c1-12-10-25-19(31-12)9-14-11-30-18-8-13(6-7-16(18)20(14)27)15-4-2-3-5-17(15)26-32(28,29)21(22,23)24/h2-8,10,14,20,26-27H,9,11H2,1H3/t14-,20+/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide has a molecular weight of 484.52 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 129188551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).