(4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide

C25H25F3N4O4S — CID 135196605

IUPAC(4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@@H]2Cc1ccc(C(F)(F)F)cc1N1CCOCC1
InChIInChI=1S/C25H25F3N4O4S/c26-25(27,28)19-2-1-18(22(14-19)32-8-11-35-12-9-32)13-17-6-10-36-23-15-20(3-4-21(17)23)37(33,34)31-24-5-7-29-16-30-24/h1-5,7,14-17H,6,8-13H2,(H,29,30,31)/t17-/m1/s1
InChIKeyNHBYFTPANSPKFL-QGZVFWFLSA-N
MW534.56 g/mol
LogP4.24
Rot. Bonds6

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

(4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135196605) has the molecular formula C25H25F3N4O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is (4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID135196605
Molecular FormulaC25H25F3N4O4S
Molecular Weight534.56 g/mol
Exact Mass534.15
IUPAC Name(4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@@H]2Cc1ccc(C(F)(F)F)cc1N1CCOCC1
InChIInChI=1S/C25H25F3N4O4S/c26-25(27,28)19-2-1-18(22(14-19)32-8-11-35-12-9-32)13-17-6-10-36-23-15-20(3-4-21(17)23)37(33,34)31-24-5-7-29-16-30-24/h1-5,7,14-17H,6,8-13H2,(H,29,30,31)/t17-/m1/s1
InChIKeyNHBYFTPANSPKFL-QGZVFWFLSA-N
XLogP4.24
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 142744232
4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135184672
(4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668974
(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650163
(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668927
(4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126669001
4-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650172
4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711554
(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
(4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide
CID 126668610
(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668959
(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 (4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135196605) is (4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@@H]2Cc1ccc(C(F)(F)F)cc1N1CCOCC1.
What is the InChIKey of (4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is NHBYFTPANSPKFL-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25F3N4O4S/c26-25(27,28)19-2-1-18(22(14-19)32-8-11-35-12-9-32)13-17-6-10-36-23-15-20(3-4-21(17)23)37(33,34)31-24-5-7-29-16-30-24/h1-5,7,14-17H,6,8-13H2,(H,29,30,31)/t17-/m1/s1.
What are the key properties of (4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 534.56 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135196605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).