5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C34H36BrF4N5O4S — CID 134429900

IUPAC5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Br)c(N[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C34H36BrF4N5O4S/c1-43(2)30-15-22(21-6-5-7-24(14-21)34(37,38)39)9-11-28(30)42-29-18-27(36)32(17-26(29)35)49(45,46)44(33-12-13-40-20-41-33)19-23-8-10-25(47-3)16-31(23)48-4/h5-8,10,12-14,16-18,20,22,28,30,42H,9,11,15,19H2,1-4H3/t22-,28-,30-/m0/s1
InChIKeyNOWCSXSBVAXNIG-XFHDSQNASA-N
MW766.66 g/mol
LogP7.49
Rot. Bonds11

About 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429900) has the molecular formula C34H36BrF4N5O4S and a molecular weight of 766.66 g/mol. Its IUPAC name is 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429900
Molecular FormulaC34H36BrF4N5O4S
Molecular Weight766.66 g/mol
Exact Mass765.16
IUPAC Name5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Br)c(N[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C34H36BrF4N5O4S/c1-43(2)30-15-22(21-6-5-7-24(14-21)34(37,38)39)9-11-28(30)42-29-18-27(36)32(17-26(29)35)49(45,46)44(33-12-13-40-20-41-33)19-23-8-10-25(47-3)16-31(23)48-4/h5-8,10,12-14,16-18,20,22,28,30,42H,9,11,15,19H2,1-4H3/t22-,28-,30-/m0/s1
InChIKeyNOWCSXSBVAXNIG-XFHDSQNASA-N
XLogP7.49
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.66
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429900) is 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Br)c(N[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1.
What is the InChIKey of 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is NOWCSXSBVAXNIG-XFHDSQNASA-N. The full InChI is InChI=1S/C34H36BrF4N5O4S/c1-43(2)30-15-22(21-6-5-7-24(14-21)34(37,38)39)9-11-28(30)42-29-18-27(36)32(17-26(29)35)49(45,46)44(33-12-13-40-20-41-33)19-23-8-10-25(47-3)16-31(23)48-4/h5-8,10,12-14,16-18,20,22,28,30,42H,9,11,15,19H2,1-4H3/t22-,28-,30-/m0/s1.
What are the key properties of 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 766.66 g/mol, XLogP of 7.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).