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

C27H26ClF3N2O5S — CID 59033825

IUPAC(3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)[C@@H]1O
InChIInChI=1S/C27H26ClF3N2O5S/c1-26(2)24(34)23(33-39(36,37)22-11-9-18(15-20(22)28)27(29,30)31)19-14-17(8-10-21(19)38-26)25(35)32-13-12-16-6-4-3-5-7-16/h3-11,14-15,23-24,33-34H,12-13H2,1-2H3,(H,32,35)/t23-,24+/m1/s1
InChIKeyFCGPTGVYYCHZRH-RPWUZVMVSA-N
MW583.03 g/mol
LogP4.88
Rot. Bonds7

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

(3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide (PubChem CID 59033825) has the molecular formula C27H26ClF3N2O5S and a molecular weight of 583.03 g/mol. Its IUPAC name is (3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
PubChem CID59033825
Molecular FormulaC27H26ClF3N2O5S
Molecular Weight583.03 g/mol
Exact Mass582.12
IUPAC Name(3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)[C@@H]1O
InChIInChI=1S/C27H26ClF3N2O5S/c1-26(2)24(34)23(33-39(36,37)22-11-9-18(15-20(22)28)27(29,30)31)19-14-17(8-10-21(19)38-26)25(35)32-13-12-16-6-4-3-5-7-16/h3-11,14-15,23-24,33-34H,12-13H2,1-2H3,(H,32,35)/t23-,24+/m1/s1
InChIKeyFCGPTGVYYCHZRH-RPWUZVMVSA-N
XLogP4.88
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.03
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
CID 23556780
(3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide
CID 54357035
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)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 54571220
(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
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
4-(benzenesulfonamido)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 31147171
(3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide
CID 54043533
(3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol
CID 70916193
[difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid
CID 46878793
4-(methylsulfamoyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 27774274

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide?
The IUPAC name of (3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide (CID 59033825) is (3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide.
What is the SMILES notation for (3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide?
The canonical SMILES for (3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide is CC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)[C@@H]1O.
What is the InChIKey of (3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide?
The InChIKey is FCGPTGVYYCHZRH-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H26ClF3N2O5S/c1-26(2)24(34)23(33-39(36,37)22-11-9-18(15-20(22)28)27(29,30)31)19-14-17(8-10-21(19)38-26)25(35)32-13-12-16-6-4-3-5-7-16/h3-11,14-15,23-24,33-34H,12-13H2,1-2H3,(H,32,35)/t23-,24+/m1/s1.
What are the key properties of (3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide?
(3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide has a molecular weight of 583.03 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide is sourced from PubChem (CID 59033825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).