2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine

C50H57Cl3N10O4S2 — CID 163449119

About 2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine

2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine (PubChem CID 163449119) has the molecular formula C50H57Cl3N10O4S2 and a molecular weight of 1032.56 g/mol. Its IUPAC name is 2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine
• PubChem CID: 163449119
• Molecular Formula: C50H57Cl3N10O4S2
• Molecular Weight: 1032.56 g/mol
• Exact Mass: 1030.31
• IUPAC Name: 2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine
• SMILES: Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(Cl)nc1.Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(NC2CCC(N)CC2)nc1.NC1CCC(N)CC1
• InChI: InChI=1S/C25H28ClN5O2S.C19H15Cl2N3O2S.C6H14N2/c1-17-19(8-11-22(30-17)16-34(32,33)24-5-3-2-4-23(24)26)7-6-18-14-28-25(29-15-18)31-21-12-9-20(27)10-13-21;1-13-15(7-6-14-10-22-19(21)23-11-14)8-9-16(24-13)12-27(25,26)18-5-3-2-4-17(18)20;7-5-1-2-6(8)4-3-5/h2-8,11,14-15,20-21H,9-10,12-13,16,27H2,1H3,(H,28,29,31);2-11H,12H2,1H3;5-6H,1-4,7-8H2/b2*7-6+
• InChIKey: BFBXXJVKWLVOHS-RWUXNGIBSA-N
• XLogP: 9.51
• TPSA: 235.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.56
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine?

The IUPAC name of 2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine (CID 163449119) is 2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine.

What is the SMILES notation for 2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine?

The canonical SMILES for 2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine is Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(Cl)nc1.Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(NC2CCC(N)CC2)nc1.NC1CCC(N)CC1.

What is the InChIKey of 2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine?

The InChIKey is BFBXXJVKWLVOHS-RWUXNGIBSA-N. The full InChI is InChI=1S/C25H28ClN5O2S.C19H15Cl2N3O2S.C6H14N2/c1-17-19(8-11-22(30-17)16-34(32,33)24-5-3-2-4-23(24)26)7-6-18-14-28-25(29-15-18)31-21-12-9-20(27)10-13-21;1-13-15(7-6-14-10-22-19(21)23-11-14)8-9-16(24-13)12-27(25,26)18-5-3-2-4-17(18)20;7-5-1-2-6(8)4-3-5/h2-8,11,14-15,20-21H,9-10,12-13,16,27H2,1H3,(H,28,29,31);2-11H,12H2,1H3;5-6H,1-4,7-8H2/b2*7-6+;.

What are the key properties of 2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine?

2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine has a molecular weight of 1032.56 g/mol, XLogP of 9.51, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine is sourced from PubChem (CID 163449119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).