1-(3,4-dichlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

C20H27Cl2N5O2S — CID 141223943

IUPAC1-(3,4-dichlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
SMILESCc1nc(NC2CCC(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc(N(C)C)n1
InChIInChI=1S/C20H27Cl2N5O2S/c1-13-23-19(11-20(24-13)27(2)3)25-15-5-7-16(8-6-15)26-30(28,29)12-14-4-9-17(21)18(22)10-14/h4,9-11,15-16,26H,5-8,12H2,1-3H3,(H,23,24,25)
InChIKeyIQBURGMADKQYIP-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.00
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

1-(3,4-dichlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 141223943) has the molecular formula C20H27Cl2N5O2S and a molecular weight of 472.44 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID141223943
Molecular FormulaC20H27Cl2N5O2S
Molecular Weight472.44 g/mol
Exact Mass471.13
IUPAC Name1-(3,4-dichlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
SMILESCc1nc(NC2CCC(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc(N(C)C)n1
InChIInChI=1S/C20H27Cl2N5O2S/c1-13-23-19(11-20(24-13)27(2)3)25-15-5-7-16(8-6-15)26-30(28,29)12-14-4-9-17(21)18(22)10-14/h4,9-11,15-16,26H,5-8,12H2,1-3H3,(H,23,24,25)
InChIKeyIQBURGMADKQYIP-UHFFFAOYSA-N
XLogP4.00
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (CID 141223943) is 1-(3,4-dichlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is Cc1nc(NC2CCC(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc(N(C)C)n1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is IQBURGMADKQYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N5O2S/c1-13-23-19(11-20(24-13)27(2)3)25-15-5-7-16(8-6-15)26-30(28,29)12-14-4-9-17(21)18(22)10-14/h4,9-11,15-16,26H,5-8,12H2,1-3H3,(H,23,24,25).
What are the key properties of 1-(3,4-dichlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
1-(3,4-dichlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 472.44 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 141223943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).