N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)acetamide

C27H32ClFN6O3S — CID 153015210

IUPACN-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)acetamide
SMILESCc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)Nc4ccncn4)cc3Cl)[C@@H](NC(=O)CN(C)C)C2)c1
InChIInChI=1S/C27H32ClFN6O3S/c1-17-5-4-6-18(11-17)19-7-8-22(24(12-19)33-27(36)15-35(2)3)32-23-14-21(29)25(13-20(23)28)39(37,38)34-26-9-10-30-16-31-26/h4-6,9-11,13-14,16,19,22,24,32H,7-8,12,15H2,1-3H3,(H,33,36)(H,30,31,34)/t19-,22-,24-/m0/s1
InChIKeyVAVNEMHYPLJQAZ-APTRMMRNSA-N
MW575.11 g/mol
LogP4.17
Rot. Bonds9

About N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)acetamide

N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)acetamide (PubChem CID 153015210) has the molecular formula C27H32ClFN6O3S and a molecular weight of 575.11 g/mol. Its IUPAC name is N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)acetamide
PubChem CID153015210
Molecular FormulaC27H32ClFN6O3S
Molecular Weight575.11 g/mol
Exact Mass574.19
IUPAC NameN-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)acetamide
SMILESCc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)Nc4ccncn4)cc3Cl)[C@@H](NC(=O)CN(C)C)C2)c1
InChIInChI=1S/C27H32ClFN6O3S/c1-17-5-4-6-18(11-17)19-7-8-22(24(12-19)33-27(36)15-35(2)3)32-23-14-21(29)25(13-20(23)28)39(37,38)34-26-9-10-30-16-31-26/h4-6,9-11,13-14,16,19,22,24,32H,7-8,12,15H2,1-3H3,(H,33,36)(H,30,31,34)/t19-,22-,24-/m0/s1
InChIKeyVAVNEMHYPLJQAZ-APTRMMRNSA-N
XLogP4.17
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.11
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

US10457654, Example 181
CID 134429674
US10457654, Example 219
CID 134429681
US10457654, Example 231
CID 134429691
US10457654, Example 220
CID 134429884
US10457654, Example 242
CID 134438285
US11028075, Example 34
CID 139433472
US11028075, Example 13
CID 139433498
US11028075, Example 40
CID 139433546
US11028075, Example 18
CID 139433564
US11028075, Example 6
CID 139433579
US11028075, Example 33
CID 139433580
US11028075, Example 8
CID 139433612

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)acetamide (CID 153015210) is N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)acetamide is Cc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)Nc4ccncn4)cc3Cl)[C@@H](NC(=O)CN(C)C)C2)c1.
What is the InChIKey of N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)acetamide?
The InChIKey is VAVNEMHYPLJQAZ-APTRMMRNSA-N. The full InChI is InChI=1S/C27H32ClFN6O3S/c1-17-5-4-6-18(11-17)19-7-8-22(24(12-19)33-27(36)15-35(2)3)32-23-14-21(29)25(13-20(23)28)39(37,38)34-26-9-10-30-16-31-26/h4-6,9-11,13-14,16,19,22,24,32H,7-8,12,15H2,1-3H3,(H,33,36)(H,30,31,34)/t19-,22-,24-/m0/s1.
What are the key properties of N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)acetamide?
N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)acetamide has a molecular weight of 575.11 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 153015210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).