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

C58H75Cl3N10O5S2 — CID 163699280

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

butan-1-ol;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 163699280) has the molecular formula C58H75Cl3N10O5S2 and a molecular weight of 1162.80 g/mol. Its IUPAC name is butan-1-ol;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: butan-1-ol;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine
• PubChem CID: 163699280
• Molecular Formula: C58H75Cl3N10O5S2
• Molecular Weight: 1162.80 g/mol
• Exact Mass: 1160.44
• IUPAC Name: butan-1-ol;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine
• SMILES: CCCCO.CN(C)C1CCC(N)CC1.Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(Cl)nc1.Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
• InChI: InChI=1S/C27H32ClN5O2S.C19H15Cl2N3O2S.C8H18N2.C4H10O/c1-19-21(10-11-23(31-19)18-36(34,35)26-7-5-4-6-25(26)28)9-8-20-16-29-27(30-17-20)32-22-12-14-24(15-13-22)33(2)3;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;1-10(2)8-5-3-7(9)4-6-8;1-2-3-4-5/h4-11,16-17,22,24H,12-15,18H2,1-3H3,(H,29,30,32);2-11H,12H2,1H3;7-8H,3-6,9H2,1-2H3;5H,2-4H2,1H3/b9-8+;7-6+
• InChIKey: JZOUTJHKIQJUQW-XQBLQMADSA-N
• XLogP: 11.49
• TPSA: 210.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.80
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of butan-1-ol;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 163699280) is butan-1-ol;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine.

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

The canonical SMILES for butan-1-ol;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine is CCCCO.CN(C)C1CCC(N)CC1.Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(Cl)nc1.Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1.

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

The InChIKey is JZOUTJHKIQJUQW-XQBLQMADSA-N. The full InChI is InChI=1S/C27H32ClN5O2S.C19H15Cl2N3O2S.C8H18N2.C4H10O/c1-19-21(10-11-23(31-19)18-36(34,35)26-7-5-4-6-25(26)28)9-8-20-16-29-27(30-17-20)32-22-12-14-24(15-13-22)33(2)3;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;1-10(2)8-5-3-7(9)4-6-8;1-2-3-4-5/h4-11,16-17,22,24H,12-15,18H2,1-3H3,(H,29,30,32);2-11H,12H2,1H3;7-8H,3-6,9H2,1-2H3;5H,2-4H2,1H3/b9-8+;7-6+;;.

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

butan-1-ol;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 1162.80 g/mol, XLogP of 11.49, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for butan-1-ol;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 163699280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).