(4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide

C22H22FN3O6S — CID 146293275

IUPAC(4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc3c(cc2F)[C@H](O)CCO3)c(OC)c1
InChIInChI=1S/C22H22FN3O6S/c1-30-15-4-3-14(19(9-15)31-2)12-26(22-5-7-24-13-25-22)33(28,29)21-11-20-16(10-17(21)23)18(27)6-8-32-20/h3-5,7,9-11,13,18,27H,6,8,12H2,1-2H3/t18-/m1/s1
InChIKeyAPFITQQVPGYBSM-GOSISDBHSA-N
MW475.50 g/mol
LogP2.84
Rot. Bonds7

About (4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 146293275) has the molecular formula C22H22FN3O6S and a molecular weight of 475.50 g/mol. Its IUPAC name is (4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID146293275
Molecular FormulaC22H22FN3O6S
Molecular Weight475.50 g/mol
Exact Mass475.12
IUPAC Name(4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc3c(cc2F)[C@H](O)CCO3)c(OC)c1
InChIInChI=1S/C22H22FN3O6S/c1-30-15-4-3-14(19(9-15)31-2)12-26(22-5-7-24-13-25-22)33(28,29)21-11-20-16(10-17(21)23)18(27)6-8-32-20/h3-5,7,9-11,13,18,27H,6,8,12H2,1-2H3/t18-/m1/s1
InChIKeyAPFITQQVPGYBSM-GOSISDBHSA-N
XLogP2.84
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 146524816
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 140925168
5-chloro-2,4-difluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 134598765
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135284004
methyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate
CID 122677984
N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 139448652
(4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155148161
4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139448351
4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 134602589
N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 126686366
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433713
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433574

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 146293275) is (4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc3c(cc2F)[C@H](O)CCO3)c(OC)c1.
What is the InChIKey of (4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is APFITQQVPGYBSM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22FN3O6S/c1-30-15-4-3-14(19(9-15)31-2)12-26(22-5-7-24-13-25-22)33(28,29)21-11-20-16(10-17(21)23)18(27)6-8-32-20/h3-5,7,9-11,13,18,27H,6,8,12H2,1-2H3/t18-/m1/s1.
What are the key properties of (4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 475.50 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 146293275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).