4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride

C38H33ClN4O3S — CID 139943668

IUPAC4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride
SMILESCl.O=C(NCc1ccccn1)c1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C38H32N4O3S.ClH/c43-38(41-26-36-10-4-5-24-40-36)35-17-15-33(16-18-35)32-13-11-29(12-14-32)27-42(28-30-7-6-23-39-25-30)46(44,45)37-21-19-34(20-22-37)31-8-2-1-3-9-31;/h1-25H,26-28H2,(H,41,43);1H
InChIKeyPZGINHXPTRFGTG-UHFFFAOYSA-N
MW661.23 g/mol
LogP7.55
Rot. Bonds11

About 4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride

4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride (PubChem CID 139943668) has the molecular formula C38H33ClN4O3S and a molecular weight of 661.23 g/mol. Its IUPAC name is 4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride
PubChem CID139943668
Molecular FormulaC38H33ClN4O3S
Molecular Weight661.23 g/mol
Exact Mass660.20
IUPAC Name4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride
SMILESCl.O=C(NCc1ccccn1)c1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C38H32N4O3S.ClH/c43-38(41-26-36-10-4-5-24-40-36)35-17-15-33(16-18-35)32-13-11-29(12-14-32)27-42(28-30-7-6-23-39-25-30)46(44,45)37-21-19-34(20-22-37)31-8-2-1-3-9-31;/h1-25H,26-28H2,(H,41,43);1H
InChIKeyPZGINHXPTRFGTG-UHFFFAOYSA-N
XLogP7.55
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.23
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride (CID 139943668) is 4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride is Cl.O=C(NCc1ccccn1)c1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride?
The InChIKey is PZGINHXPTRFGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O3S.ClH/c43-38(41-26-36-10-4-5-24-40-36)35-17-15-33(16-18-35)32-13-11-29(12-14-32)27-42(28-30-7-6-23-39-25-30)46(44,45)37-21-19-34(20-22-37)31-8-2-1-3-9-31;/h1-25H,26-28H2,(H,41,43);1H.
What are the key properties of 4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride?
4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride has a molecular weight of 661.23 g/mol, XLogP of 7.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 139943668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).