N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide

C34H30N6O5S3 — CID 121298532

IUPACN-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
SMILES[N-]=[N+]=NS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(-c4ccccn4)cc3)cc2)cc1
InChIInChI=1S/C34H30N6O5S3/c35-38-39-48(44,45)32-19-11-27(12-20-32)25-40(22-23-46-30-6-2-1-3-7-30)24-26-9-17-31(18-10-26)47(42,43)37-34(41)29-15-13-28(14-16-29)33-8-4-5-21-36-33/h1-21H,22-25H2,(H,37,41)
InChIKeyGCVHNYPZNKTVCA-UHFFFAOYSA-N
MW698.85 g/mol
LogP6.66
Rot. Bonds14

About N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide

N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide (PubChem CID 121298532) has the molecular formula C34H30N6O5S3 and a molecular weight of 698.85 g/mol. Its IUPAC name is N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide.

Molecular Properties

Compound NameN-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
PubChem CID121298532
Molecular FormulaC34H30N6O5S3
Molecular Weight698.85 g/mol
Exact Mass698.14
IUPAC NameN-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
SMILES[N-]=[N+]=NS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(-c4ccccn4)cc3)cc2)cc1
InChIInChI=1S/C34H30N6O5S3/c35-38-39-48(44,45)32-19-11-27(12-20-32)25-40(22-23-46-30-6-2-1-3-7-30)24-26-9-17-31(18-10-26)47(42,43)37-34(41)29-15-13-28(14-16-29)33-8-4-5-21-36-33/h1-21H,22-25H2,(H,37,41)
InChIKeyGCVHNYPZNKTVCA-UHFFFAOYSA-N
XLogP6.66
TPSA162.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.85
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
CID 121298499
N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide
CID 56656492
N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide
CID 56656109
N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide
CID 88935004
2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide
CID 123989891
2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide
CID 88578234
2-chloro-N-(2-chloroethyl)-N-[(4-pyridin-2-ylphenyl)methyl]ethanamine
CID 11034223
N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 88935008
N-(2-amino-5-pyridin-2-ylphenyl)-4-[(dimethylamino)methyl]benzamide
CID 126722801
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
N-methyl-4-pyridin-2-ylbenzamide
CID 110464841
4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide
CID 143852645

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide?
The IUPAC name of N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide (CID 121298532) is N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide.
What is the SMILES notation for N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide?
The canonical SMILES for N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide is [N-]=[N+]=NS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(-c4ccccn4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide?
The InChIKey is GCVHNYPZNKTVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O5S3/c35-38-39-48(44,45)32-19-11-27(12-20-32)25-40(22-23-46-30-6-2-1-3-7-30)24-26-9-17-31(18-10-26)47(42,43)37-34(41)29-15-13-28(14-16-29)33-8-4-5-21-36-33/h1-21H,22-25H2,(H,37,41).
What are the key properties of N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide?
N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide has a molecular weight of 698.85 g/mol, XLogP of 6.66, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide is sourced from PubChem (CID 121298532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).