4-N-[5-[(E)-2-[4-[(2-chlorophenyl)sulfonylmethyl]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine

C26H29ClN4O3S — CID 163581346

IUPAC4-N-[5-[(E)-2-[4-[(2-chlorophenyl)sulfonylmethyl]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCOc1cc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(NC2CCC(N)CC2)nc1
InChIInChI=1S/C26H29ClN4O3S/c1-34-24-14-18(17-35(32,33)25-5-3-2-4-23(25)27)6-8-20(24)9-7-19-15-29-26(30-16-19)31-22-12-10-21(28)11-13-22/h2-9,14-16,21-22H,10-13,17,28H2,1H3,(H,29,30,31)/b9-7+
InChIKeyGHUIQGRDKUYABY-VQHVLOKHSA-N
MW513.06 g/mol
LogP4.96
Rot. Bonds8

About 4-N-[5-[(E)-2-[4-[(2-chlorophenyl)sulfonylmethyl]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine

4-N-[5-[(E)-2-[4-[(2-chlorophenyl)sulfonylmethyl]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 163581346) has the molecular formula C26H29ClN4O3S and a molecular weight of 513.06 g/mol. Its IUPAC name is 4-N-[5-[(E)-2-[4-[(2-chlorophenyl)sulfonylmethyl]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-[(E)-2-[4-[(2-chlorophenyl)sulfonylmethyl]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID163581346
Molecular FormulaC26H29ClN4O3S
Molecular Weight513.06 g/mol
Exact Mass512.16
IUPAC Name4-N-[5-[(E)-2-[4-[(2-chlorophenyl)sulfonylmethyl]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCOc1cc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(NC2CCC(N)CC2)nc1
InChIInChI=1S/C26H29ClN4O3S/c1-34-24-14-18(17-35(32,33)25-5-3-2-4-23(25)27)6-8-20(24)9-7-19-15-29-26(30-16-19)31-22-12-10-21(28)11-13-22/h2-9,14-16,21-22H,10-13,17,28H2,1H3,(H,29,30,31)/b9-7+
InChIKeyGHUIQGRDKUYABY-VQHVLOKHSA-N
XLogP4.96
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.06
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[(E)-2-[4-[(2-chlorophenyl)sulfonylmethyl]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-[(E)-2-[4-[(2-chlorophenyl)sulfonylmethyl]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 163581346) is 4-N-[5-[(E)-2-[4-[(2-chlorophenyl)sulfonylmethyl]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-[(E)-2-[4-[(2-chlorophenyl)sulfonylmethyl]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-[(E)-2-[4-[(2-chlorophenyl)sulfonylmethyl]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is COc1cc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(NC2CCC(N)CC2)nc1.
What is the InChIKey of 4-N-[5-[(E)-2-[4-[(2-chlorophenyl)sulfonylmethyl]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is GHUIQGRDKUYABY-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H29ClN4O3S/c1-34-24-14-18(17-35(32,33)25-5-3-2-4-23(25)27)6-8-20(24)9-7-19-15-29-26(30-16-19)31-22-12-10-21(28)11-13-22/h2-9,14-16,21-22H,10-13,17,28H2,1H3,(H,29,30,31)/b9-7+.
What are the key properties of 4-N-[5-[(E)-2-[4-[(2-chlorophenyl)sulfonylmethyl]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N-[5-[(E)-2-[4-[(2-chlorophenyl)sulfonylmethyl]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 513.06 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-[(E)-2-[4-[(2-chlorophenyl)sulfonylmethyl]-2-methoxyphenyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 163581346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).