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

C33H35ClF4N6O4S — CID 134459244

IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(4R)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@@H]3CCN(c4cccc(C(F)(F)F)c4)CC3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C33H35ClF4N6O4S/c1-42(2)29-19-43(23-7-5-6-22(14-23)33(36,37)38)13-11-27(29)41-28-17-26(35)31(16-25(28)34)49(45,46)44(32-10-12-39-20-40-32)18-21-8-9-24(47-3)15-30(21)48-4/h5-10,12,14-17,20,27,29,41H,11,13,18-19H2,1-4H3/t27-,29?/m1/s1
InChIKeyKWPCYDJPVHUAER-SCBLGKRXSA-N
MW723.19 g/mol
LogP6.32
Rot. Bonds11

About 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

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 (PubChem CID 134459244) has the molecular formula C33H35ClF4N6O4S and a molecular weight of 723.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(4R)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134459244
Molecular FormulaC33H35ClF4N6O4S
Molecular Weight723.19 g/mol
Exact Mass722.21
IUPAC Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(4R)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@@H]3CCN(c4cccc(C(F)(F)F)c4)CC3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C33H35ClF4N6O4S/c1-42(2)29-19-43(23-7-5-6-22(14-23)33(36,37)38)13-11-27(29)41-28-17-26(35)31(16-25(28)34)49(45,46)44(32-10-12-39-20-40-32)18-21-8-9-24(47-3)15-30(21)48-4/h5-10,12,14-17,20,27,29,41H,11,13,18-19H2,1-4H3/t27-,29?/m1/s1
InChIKeyKWPCYDJPVHUAER-SCBLGKRXSA-N
XLogP6.32
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.19
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@@H]3CCN(c4cccc(C(F)(F)F)c4)CC3N(C)C)cc2F)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is KWPCYDJPVHUAER-SCBLGKRXSA-N. The full InChI is InChI=1S/C33H35ClF4N6O4S/c1-42(2)29-19-43(23-7-5-6-22(14-23)33(36,37)38)13-11-27(29)41-28-17-26(35)31(16-25(28)34)49(45,46)44(32-10-12-39-20-40-32)18-21-8-9-24(47-3)15-30(21)48-4/h5-10,12,14-17,20,27,29,41H,11,13,18-19H2,1-4H3/t27-,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 723.19 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134459244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).