3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide

C30H28F3N3O7S3 — CID 23556784

IUPAC3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2C(NS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(C(F)(F)F)cn3)s2)C1O
InChIInChI=1S/C30H28F3N3O7S3/c1-29(2)27(37)26(21-16-19(8-10-22(21)43-29)28(38)34-15-14-18-6-4-3-5-7-18)36-46(41,42)25-13-12-24(44-25)45(39,40)23-11-9-20(17-35-23)30(31,32)33/h3-13,16-17,26-27,36-37H,14-15H2,1-2H3,(H,34,38)
InChIKeyQJKMUSYKZSXBIT-UHFFFAOYSA-N
MW695.76 g/mol
LogP4.52
Rot. Bonds9

About 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide

3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide (PubChem CID 23556784) has the molecular formula C30H28F3N3O7S3 and a molecular weight of 695.76 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
PubChem CID23556784
Molecular FormulaC30H28F3N3O7S3
Molecular Weight695.76 g/mol
Exact Mass695.10
IUPAC Name3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2C(NS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(C(F)(F)F)cn3)s2)C1O
InChIInChI=1S/C30H28F3N3O7S3/c1-29(2)27(37)26(21-16-19(8-10-22(21)43-29)28(38)34-15-14-18-6-4-3-5-7-18)36-46(41,42)25-13-12-24(44-25)45(39,40)23-11-9-20(17-35-23)30(31,32)33/h3-13,16-17,26-27,36-37H,14-15H2,1-2H3,(H,34,38)
InChIKeyQJKMUSYKZSXBIT-UHFFFAOYSA-N
XLogP4.52
TPSA151.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.76
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide with MolForge

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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
3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
CID 23556780
(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
(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-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 54571220
2-methyl-N-(3-phenylpropyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
CID 57388955
N-(2-phenylethyl)-5-sulfamoylthiophene-3-carboxamide
CID 39191262
4-propan-2-yl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
CID 46861630
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
(8R)-7,7-dimethyl-9-(2-phenylethylamino)-8,9-dihydropyrano[2,3-g]quinoxalin-8-ol
CID 143110134
4-(benzenesulfonamido)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 31147171

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide?
The IUPAC name of 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) is 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide is CC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2C(NS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(C(F)(F)F)cn3)s2)C1O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide?
The InChIKey is QJKMUSYKZSXBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O7S3/c1-29(2)27(37)26(21-16-19(8-10-22(21)43-29)28(38)34-15-14-18-6-4-3-5-7-18)36-46(41,42)25-13-12-24(44-25)45(39,40)23-11-9-20(17-35-23)30(31,32)33/h3-13,16-17,26-27,36-37H,14-15H2,1-2H3,(H,34,38).
What are the key properties of 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide?
3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide has a molecular weight of 695.76 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide is sourced from PubChem (CID 23556784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).