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

C28H32ClF4N5O4S — CID 134429782

IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](C(F)(F)F)C[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C28H32ClF4N5O4S/c1-37(2)24-11-18(28(31,32)33)6-8-22(24)36-23-14-21(30)26(13-20(23)29)43(39,40)38(27-9-10-34-16-35-27)15-17-5-7-19(41-3)12-25(17)42-4/h5,7,9-10,12-14,16,18,22,24,36H,6,8,11,15H2,1-4H3/t18-,22-,24-/m0/s1
InChIKeyAPGCHZSBXGMOIG-OEOAZWSVSA-N
MW646.11 g/mol
LogP5.75
Rot. Bonds10

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

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429782) has the molecular formula C28H32ClF4N5O4S and a molecular weight of 646.11 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429782
Molecular FormulaC28H32ClF4N5O4S
Molecular Weight646.11 g/mol
Exact Mass645.18
IUPAC Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](C(F)(F)F)C[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C28H32ClF4N5O4S/c1-37(2)24-11-18(28(31,32)33)6-8-22(24)36-23-14-21(30)26(13-20(23)29)43(39,40)38(27-9-10-34-16-35-27)15-17-5-7-19(41-3)12-25(17)42-4/h5,7,9-10,12-14,16,18,22,24,36H,6,8,11,15H2,1-4H3/t18-,22-,24-/m0/s1
InChIKeyAPGCHZSBXGMOIG-OEOAZWSVSA-N
XLogP5.75
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.11
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429782) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](C(F)(F)F)C[C@@H]3N(C)C)cc2F)c(OC)c1.
What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is APGCHZSBXGMOIG-OEOAZWSVSA-N. The full InChI is InChI=1S/C28H32ClF4N5O4S/c1-37(2)24-11-18(28(31,32)33)6-8-22(24)36-23-14-21(30)26(13-20(23)29)43(39,40)38(27-9-10-34-16-35-27)15-17-5-7-19(41-3)12-25(17)42-4/h5,7,9-10,12-14,16,18,22,24,36H,6,8,11,15H2,1-4H3/t18-,22-,24-/m0/s1.
What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 646.11 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).