(4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide

C24H21F3N4O5S — CID 126669001

IUPAC(4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=C1COCCN1c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21
InChIInChI=1S/C24H21F3N4O5S/c25-24(26,27)15-2-4-18(20(12-15)31-9-11-35-14-22(31)32)17-6-10-36-21-13-16(3-5-19(17)21)37(33,34)30-23-28-7-1-8-29-23/h1-5,7-8,12-13,17H,6,9-11,14H2,(H,28,29,30)/t17-/m1/s1
InChIKeyKHXAJHPTLCWIML-QGZVFWFLSA-N
MW534.52 g/mol
LogP3.57
Rot. Bonds5

About (4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126669001) has the molecular formula C24H21F3N4O5S and a molecular weight of 534.52 g/mol. Its IUPAC name is (4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126669001
Molecular FormulaC24H21F3N4O5S
Molecular Weight534.52 g/mol
Exact Mass534.12
IUPAC Name(4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=C1COCCN1c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21
InChIInChI=1S/C24H21F3N4O5S/c25-24(26,27)15-2-4-18(20(12-15)31-9-11-35-14-22(31)32)17-6-10-36-21-13-16(3-5-19(17)21)37(33,34)30-23-28-7-1-8-29-23/h1-5,7-8,12-13,17H,6,9-11,14H2,(H,28,29,30)/t17-/m1/s1
InChIKeyKHXAJHPTLCWIML-QGZVFWFLSA-N
XLogP3.57
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650172
4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135184672
(4S)-N-(5-fluoropyrimidin-2-yl)-4-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 159071625
(4R)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668633
(4S)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 159408524
(4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 161066041
(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668959
(4R)-4-[2-(2-methyl-1,3-oxazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668897
4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 142744232
(4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135196605
(4R)-4-[2-propyl-4-(trifluoromethyl)phenyl]-N-pyridazin-3-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668384
(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650552

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126669001) is (4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is O=C1COCCN1c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21.
What is the InChIKey of (4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is KHXAJHPTLCWIML-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H21F3N4O5S/c25-24(26,27)15-2-4-18(20(12-15)31-9-11-35-14-22(31)32)17-6-10-36-21-13-16(3-5-19(17)21)37(33,34)30-23-28-7-1-8-29-23/h1-5,7-8,12-13,17H,6,9-11,14H2,(H,28,29,30)/t17-/m1/s1.
What are the key properties of (4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 534.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126669001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).