5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide

C33H36ClF3N6O4S — CID 153367416

IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cnc(N[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)c(Cl)c2)c(OC)c1
InChIInChI=1S/C33H36ClF3N6O4S/c1-42(2)29-15-22(21-6-5-7-24(14-21)33(35,36)37)9-11-28(29)41-32-27(34)17-26(18-39-32)48(44,45)43(31-12-13-38-20-40-31)19-23-8-10-25(46-3)16-30(23)47-4/h5-8,10,12-14,16-18,20,22,28-29H,9,11,15,19H2,1-4H3,(H,39,41)/t22-,28-,29-/m0/s1
InChIKeyYSYCVKOSNBXADS-ZRKWFTTGSA-N
MW705.20 g/mol
LogP6.63
Rot. Bonds11

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide (PubChem CID 153367416) has the molecular formula C33H36ClF3N6O4S and a molecular weight of 705.20 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide
PubChem CID153367416
Molecular FormulaC33H36ClF3N6O4S
Molecular Weight705.20 g/mol
Exact Mass704.22
IUPAC Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cnc(N[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)c(Cl)c2)c(OC)c1
InChIInChI=1S/C33H36ClF3N6O4S/c1-42(2)29-15-22(21-6-5-7-24(14-21)33(35,36)37)9-11-28(29)41-32-27(34)17-26(18-39-32)48(44,45)43(31-12-13-38-20-40-31)19-23-8-10-25(46-3)16-30(23)47-4/h5-8,10,12-14,16-18,20,22,28-29H,9,11,15,19H2,1-4H3,(H,39,41)/t22-,28-,29-/m0/s1
InChIKeyYSYCVKOSNBXADS-ZRKWFTTGSA-N
XLogP6.63
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.20
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide (CID 153367416) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cnc(N[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)c(Cl)c2)c(OC)c1.
What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The InChIKey is YSYCVKOSNBXADS-ZRKWFTTGSA-N. The full InChI is InChI=1S/C33H36ClF3N6O4S/c1-42(2)29-15-22(21-6-5-7-24(14-21)33(35,36)37)9-11-28(29)41-32-27(34)17-26(18-39-32)48(44,45)43(31-12-13-38-20-40-31)19-23-8-10-25(46-3)16-30(23)47-4/h5-8,10,12-14,16-18,20,22,28-29H,9,11,15,19H2,1-4H3,(H,39,41)/t22-,28-,29-/m0/s1.
What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide?
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide has a molecular weight of 705.20 g/mol, XLogP of 6.63, 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]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 153367416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).