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

C36H39F4N5O5S — CID 139448652

IUPACN-[(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
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc3c(cc2F)N(C2CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]2N(C)C)CCO3)c(OC)c1
InChIInChI=1S/C36H39F4N5O5S/c1-43(2)30-17-24(23-6-5-7-26(16-23)36(38,39)40)9-11-29(30)44-14-15-50-33-20-34(28(37)19-31(33)44)51(46,47)45(35-12-13-41-22-42-35)21-25-8-10-27(48-3)18-32(25)49-4/h5-8,10,12-13,16,18-20,22,24,29-30H,9,11,14-15,17,21H2,1-4H3/t24-,29?,30-/m0/s1
InChIKeyRYGGCGLFCHSLTJ-FEHQCLMJSA-N
MW729.80 g/mol
LogP6.51
Rot. Bonds10

About 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

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 (PubChem CID 139448652) has the molecular formula C36H39F4N5O5S and a molecular weight of 729.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID139448652
Molecular FormulaC36H39F4N5O5S
Molecular Weight729.80 g/mol
Exact Mass729.26
IUPAC NameN-[(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
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc3c(cc2F)N(C2CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]2N(C)C)CCO3)c(OC)c1
InChIInChI=1S/C36H39F4N5O5S/c1-43(2)30-17-24(23-6-5-7-26(16-23)36(38,39)40)9-11-29(30)44-14-15-50-33-20-34(28(37)19-31(33)44)51(46,47)45(35-12-13-41-22-42-35)21-25-8-10-27(48-3)18-32(25)49-4/h5-8,10,12-13,16,18-20,22,24,29-30H,9,11,14-15,17,21H2,1-4H3/t24-,29?,30-/m0/s1
InChIKeyRYGGCGLFCHSLTJ-FEHQCLMJSA-N
XLogP6.51
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.80
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
CID 160962260
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
[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluorophenoxy]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-(1-methylazetidin-3-yl)carbamic acid
CID 139433589
2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide
CID 148846725
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]-4-[[(4R)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134459244
tert-butyl N-(azetidin-3-yl)-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluorophenoxy]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
CID 139433595
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 146293275
4-amino-5-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 146524816
N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
CID 153367569
N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide
CID 159127246
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyridin-4-ylbenzenesulfonamide
CID 139448697

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc3c(cc2F)N(C2CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]2N(C)C)CCO3)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is RYGGCGLFCHSLTJ-FEHQCLMJSA-N. The full InChI is InChI=1S/C36H39F4N5O5S/c1-43(2)30-17-24(23-6-5-7-26(16-23)36(38,39)40)9-11-29(30)44-14-15-50-33-20-34(28(37)19-31(33)44)51(46,47)45(35-12-13-41-22-42-35)21-25-8-10-27(48-3)18-32(25)49-4/h5-8,10,12-13,16,18-20,22,24,29-30H,9,11,14-15,17,21H2,1-4H3/t24-,29?,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 729.80 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139448652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).