3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide

C27H27F3N2O5S — CID 23556780

IUPAC3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2C(NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1O
InChIInChI=1S/C27H27F3N2O5S/c1-26(2)24(33)23(32-38(35,36)20-10-6-9-19(16-20)27(28,29)30)21-15-18(11-12-22(21)37-26)25(34)31-14-13-17-7-4-3-5-8-17/h3-12,15-16,23-24,32-33H,13-14H2,1-2H3,(H,31,34)
InChIKeyFWYXGYHWFSFVAI-UHFFFAOYSA-N
MW548.58 g/mol
LogP4.23
Rot. Bonds7

About 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide

3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide (PubChem CID 23556780) has the molecular formula C27H27F3N2O5S and a molecular weight of 548.58 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
PubChem CID23556780
Molecular FormulaC27H27F3N2O5S
Molecular Weight548.58 g/mol
Exact Mass548.16
IUPAC Name3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2C(NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1O
InChIInChI=1S/C27H27F3N2O5S/c1-26(2)24(33)23(32-38(35,36)20-10-6-9-19(16-20)27(28,29)30)21-15-18(11-12-22(21)37-26)25(34)31-14-13-17-7-4-3-5-8-17/h3-12,15-16,23-24,32-33H,13-14H2,1-2H3,(H,31,34)
InChIKeyFWYXGYHWFSFVAI-UHFFFAOYSA-N
XLogP4.23
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 59033825
(3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 54571220
3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
CID 23556784
(3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide
CID 54357035
(3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 54464697
(3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 54527994
4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid
CID 174539218
4-(benzenesulfonamido)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 31147171
N-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 9051893
N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 30125791
6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]-N-(2-phenylethyl)pyridazine-4-carboxamide
CID 175891907
N-[2-(3-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 155530519

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide?
The IUPAC name of 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide (CID 23556780) is 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide is CC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2C(NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide?
The InChIKey is FWYXGYHWFSFVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O5S/c1-26(2)24(33)23(32-38(35,36)20-10-6-9-19(16-20)27(28,29)30)21-15-18(11-12-22(21)37-26)25(34)31-14-13-17-7-4-3-5-8-17/h3-12,15-16,23-24,32-33H,13-14H2,1-2H3,(H,31,34).
What are the key properties of 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide?
3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide has a molecular weight of 548.58 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide is sourced from PubChem (CID 23556780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).