N-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide

C72H57ClN6O6S3+2 — CID 123221658

IUPACN-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)Cc2ccccc2)ccc1-c1cnccc1-c1ccc(-[n+]2ccc(-c3ccc(-[n+]4ccc(-c5ccccc5)c(-c5ccc(NS(=O)(=O)c6ccc(Cl)cc6)cc5)c4)cc3)c(-c3ccc(NS(=O)(=O)Cc4ccccc4)cc3)c2)cc1
InChIInChI=1S/C72H57ClN6O6S3/c1-51-45-62(76-87(82,83)50-53-13-7-3-8-14-53)31-38-66(51)70-46-74-42-39-67(70)55-21-32-63(33-22-55)79-44-41-69(72(48-79)57-17-27-60(28-18-57)75-86(80,81)49-52-11-5-2-6-12-52)56-23-34-64(35-24-56)78-43-40-68(54-15-9-4-10-16-54)71(47-78)58-19-29-61(30-20-58)77-88(84,85)65-36-25-59(73)26-37-65/h2-48,75-77H,49-50H2,1H3/q+2
InChIKeyGOVDDURTFXHJKQ-UHFFFAOYSA-N
MW1233.94 g/mol
LogP15.28
Rot. Bonds19

About N-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide

N-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide (PubChem CID 123221658) has the molecular formula C72H57ClN6O6S3+2 and a molecular weight of 1233.94 g/mol. Its IUPAC name is N-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide
PubChem CID123221658
Molecular FormulaC72H57ClN6O6S3+2
Molecular Weight1233.94 g/mol
Exact Mass1232.32
IUPAC NameN-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)Cc2ccccc2)ccc1-c1cnccc1-c1ccc(-[n+]2ccc(-c3ccc(-[n+]4ccc(-c5ccccc5)c(-c5ccc(NS(=O)(=O)c6ccc(Cl)cc6)cc5)c4)cc3)c(-c3ccc(NS(=O)(=O)Cc4ccccc4)cc3)c2)cc1
InChIInChI=1S/C72H57ClN6O6S3/c1-51-45-62(76-87(82,83)50-53-13-7-3-8-14-53)31-38-66(51)70-46-74-42-39-67(70)55-21-32-63(33-22-55)79-44-41-69(72(48-79)57-17-27-60(28-18-57)75-86(80,81)49-52-11-5-2-6-12-52)56-23-34-64(35-24-56)78-43-40-68(54-15-9-4-10-16-54)71(47-78)58-19-29-61(30-20-58)77-88(84,85)65-36-25-59(73)26-37-65/h2-48,75-77H,49-50H2,1H3/q+2
InChIKeyGOVDDURTFXHJKQ-UHFFFAOYSA-N
XLogP15.28
TPSA159.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.94
LogP ≤ 515.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide with MolForge

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Related Compounds

4-chloro-N-[4-(4-phenyl-3-pyridinyl)phenyl]benzenesulfonamide
CID 66714521
3,5-dichloro-N-[4-(4-methyl-3-pyridinyl)phenyl]benzenesulfonamide
CID 66714618
2,5-dichloro-N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]benzenesulfonamide
CID 66714005
N-(4-chlorophenyl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22202641
3-fluoro-N-[3-methyl-4-(4-methyl-3-pyridinyl)phenyl]benzenesulfonamide
CID 56651283
N-[4-(4-cyano-3-pyridinyl)phenyl]benzenesulfonamide
CID 66714189
N-(6-chloro-5-methyl-3-pyridinyl)-1-phenylmethanesulfonamide
CID 103868547
N-[4-(4-methyl-3-pyridinyl)phenyl]pyridine-3-sulfonamide
CID 56652325
4-methoxy-N-[4-(4-methyl-3-pyridinyl)phenyl]benzenesulfonamide
CID 66714466
N-[4-(4-methyl-3-pyridinyl)phenyl]propane-1-sulfonamide
CID 66714284
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
4-chloro-N-phenylbenzenesulfonamide;ethane
CID 91229233

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide (CID 123221658) is N-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide is Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1-c1cnccc1-c1ccc(-[n+]2ccc(-c3ccc(-[n+]4ccc(-c5ccccc5)c(-c5ccc(NS(=O)(=O)c6ccc(Cl)cc6)cc5)c4)cc3)c(-c3ccc(NS(=O)(=O)Cc4ccccc4)cc3)c2)cc1.
What is the InChIKey of N-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide?
The InChIKey is GOVDDURTFXHJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H57ClN6O6S3/c1-51-45-62(76-87(82,83)50-53-13-7-3-8-14-53)31-38-66(51)70-46-74-42-39-67(70)55-21-32-63(33-22-55)79-44-41-69(72(48-79)57-17-27-60(28-18-57)75-86(80,81)49-52-11-5-2-6-12-52)56-23-34-64(35-24-56)78-43-40-68(54-15-9-4-10-16-54)71(47-78)58-19-29-61(30-20-58)77-88(84,85)65-36-25-59(73)26-37-65/h2-48,75-77H,49-50H2,1H3/q+2.
What are the key properties of N-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide?
N-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide has a molecular weight of 1233.94 g/mol, XLogP of 15.28, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[4-[1-[4-[3-[4-(benzylsulfonylamino)-2-methylphenyl]-4-pyridinyl]phenyl]-3-[4-(benzylsulfonylamino)phenyl]pyridin-1-ium-4-yl]phenyl]-4-phenylpyridin-1-ium-3-yl]phenyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 123221658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).