N-cyclohexyl-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide

C37H36N4O3S — CID 139943692

IUPACN-cyclohexyl-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide
SMILESO=C(NC1CCCCC1)c1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)nc2)cc1
InChIInChI=1S/C37H36N4O3S/c42-37(40-34-11-5-2-6-12-34)32-15-13-31(14-16-32)33-17-20-35(39-25-33)27-41(26-28-8-7-23-38-24-28)45(43,44)36-21-18-30(19-22-36)29-9-3-1-4-10-29/h1,3-4,7-10,13-25,34H,2,5-6,11-12,26-27H2,(H,40,42)
InChIKeyDMHUGTIPVFFAHP-UHFFFAOYSA-N
MW616.79 g/mol
LogP7.26
Rot. Bonds10

About N-cyclohexyl-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide

N-cyclohexyl-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide (PubChem CID 139943692) has the molecular formula C37H36N4O3S and a molecular weight of 616.79 g/mol. Its IUPAC name is N-cyclohexyl-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide
PubChem CID139943692
Molecular FormulaC37H36N4O3S
Molecular Weight616.79 g/mol
Exact Mass616.25
IUPAC NameN-cyclohexyl-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide
SMILESO=C(NC1CCCCC1)c1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)nc2)cc1
InChIInChI=1S/C37H36N4O3S/c42-37(40-34-11-5-2-6-12-34)32-15-13-31(14-16-32)33-17-20-35(39-25-33)27-41(26-28-8-7-23-38-24-28)45(43,44)36-21-18-30(19-22-36)29-9-3-1-4-10-29/h1,3-4,7-10,13-25,34H,2,5-6,11-12,26-27H2,(H,40,42)
InChIKeyDMHUGTIPVFFAHP-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

Analyze N-cyclohexyl-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide?
The IUPAC name of N-cyclohexyl-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide (CID 139943692) is N-cyclohexyl-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-cyclohexyl-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide?
The canonical SMILES for N-cyclohexyl-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide is O=C(NC1CCCCC1)c1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)nc2)cc1.
What is the InChIKey of N-cyclohexyl-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide?
The InChIKey is DMHUGTIPVFFAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O3S/c42-37(40-34-11-5-2-6-12-34)32-15-13-31(14-16-32)33-17-20-35(39-25-33)27-41(26-28-8-7-23-38-24-28)45(43,44)36-21-18-30(19-22-36)29-9-3-1-4-10-29/h1,3-4,7-10,13-25,34H,2,5-6,11-12,26-27H2,(H,40,42).
What are the key properties of N-cyclohexyl-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide?
N-cyclohexyl-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide 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-4-[6-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 139943692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).