N-cyclohexyl-6-[4-[[(2-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyridine-3-carboxamide

C37H36N4O3S — CID 139943689

IUPACN-cyclohexyl-6-[4-[[(2-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyridine-3-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3-c3ccccc3)cc2)nc1
InChIInChI=1S/C37H36N4O3S/c42-37(40-33-13-5-2-6-14-33)32-21-22-35(39-25-32)31-19-17-28(18-20-31)26-41(27-29-10-9-23-38-24-29)45(43,44)36-16-8-7-15-34(36)30-11-3-1-4-12-30/h1,3-4,7-12,15-25,33H,2,5-6,13-14,26-27H2,(H,40,42)
InChIKeyVNHOMWPMUKNELA-UHFFFAOYSA-N
MW616.79 g/mol
LogP7.26
Rot. Bonds10

About N-cyclohexyl-6-[4-[[(2-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyridine-3-carboxamide

N-cyclohexyl-6-[4-[[(2-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 139943689) has the molecular formula C37H36N4O3S and a molecular weight of 616.79 g/mol. Its IUPAC name is N-cyclohexyl-6-[4-[[(2-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-6-[4-[[(2-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyridine-3-carboxamide
PubChem CID139943689
Molecular FormulaC37H36N4O3S
Molecular Weight616.79 g/mol
Exact Mass616.25
IUPAC NameN-cyclohexyl-6-[4-[[(2-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyridine-3-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3-c3ccccc3)cc2)nc1
InChIInChI=1S/C37H36N4O3S/c42-37(40-33-13-5-2-6-14-33)32-21-22-35(39-25-32)31-19-17-28(18-20-31)26-41(27-29-10-9-23-38-24-29)45(43,44)36-16-8-7-15-34(36)30-11-3-1-4-12-30/h1,3-4,7-12,15-25,33H,2,5-6,13-14,26-27H2,(H,40,42)
InChIKeyVNHOMWPMUKNELA-UHFFFAOYSA-N
XLogP7.26
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-[4-[[(2-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-cyclohexyl-6-[4-[[(2-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyridine-3-carboxamide (CID 139943689) is N-cyclohexyl-6-[4-[[(2-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-6-[4-[[(2-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-cyclohexyl-6-[4-[[(2-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyridine-3-carboxamide is O=C(NC1CCCCC1)c1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3-c3ccccc3)cc2)nc1.
What is the InChIKey of N-cyclohexyl-6-[4-[[(2-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is VNHOMWPMUKNELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O3S/c42-37(40-33-13-5-2-6-14-33)32-21-22-35(39-25-32)31-19-17-28(18-20-31)26-41(27-29-10-9-23-38-24-29)45(43,44)36-16-8-7-15-34(36)30-11-3-1-4-12-30/h1,3-4,7-12,15-25,33H,2,5-6,13-14,26-27H2,(H,40,42).
What are the key properties of N-cyclohexyl-6-[4-[[(2-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyridine-3-carboxamide?
N-cyclohexyl-6-[4-[[(2-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 616.79 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-[4-[[(2-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 139943689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).