2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide

C34H30N4O5S3 — CID 123989891

IUPAC2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide
SMILESO=S=O.[N-]=[N+]=Nc1ccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)CC(=O)c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C34H30N4O3S2.O2S/c35-37-36-29-17-13-26(14-18-29)23-38(21-22-42-30-9-2-1-3-10-30)24-27-15-19-31(20-16-27)43(40,41)25-34(39)33-12-6-8-28-7-4-5-11-32(28)33;1-3-2/h1-20H,21-25H2;
InChIKeyQJVVDMASVQIDNT-UHFFFAOYSA-N
MW670.84 g/mol
LogP7.56
Rot. Bonds13

About 2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide

2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide (PubChem CID 123989891) has the molecular formula C34H30N4O5S3 and a molecular weight of 670.84 g/mol. Its IUPAC name is 2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide.

Molecular Properties

Compound Name2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide
PubChem CID123989891
Molecular FormulaC34H30N4O5S3
Molecular Weight670.84 g/mol
Exact Mass670.14
IUPAC Name2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide
SMILESO=S=O.[N-]=[N+]=Nc1ccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)CC(=O)c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C34H30N4O3S2.O2S/c35-37-36-29-17-13-26(14-18-29)23-38(21-22-42-30-9-2-1-3-10-30)24-27-15-19-31(20-16-27)43(40,41)25-34(39)33-12-6-8-28-7-4-5-11-32(28)33;1-3-2/h1-20H,21-25H2;
InChIKeyQJVVDMASVQIDNT-UHFFFAOYSA-N
XLogP7.56
TPSA137.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 57.56
H-Bond Donors ≤ 50
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

2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethanone;4,4-dimethyl-1-[4-[2-[4-[[2-phenylsulfanylethyl-[[4-(sulfinatoamino)phenyl]methyl]amino]methyl]phenyl]sulfonylacetyl]phenyl]piperidine;sulfur dioxide
CID 123485367
N-(2-phenylsulfanylethyl)-N-[(4-sulfamoylphenyl)methyl]naphthalene-1-carboxamide
CID 56656245
[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide
CID 140615951
N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
CID 121298532
N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide
CID 88935004
4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide
CID 143852645
2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide
CID 88578234
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-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
CID 121298499
2-diazo-1-naphthalen-1-ylethanone
CID 73176926
N,N,N',N'-tetrakis(2-phenylsulfanylethyl)ethane-1,2-diamine
CID 15762909

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide?
The IUPAC name of 2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide (CID 123989891) is 2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide.
What is the SMILES notation for 2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide?
The canonical SMILES for 2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide is O=S=O.[N-]=[N+]=Nc1ccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)CC(=O)c3cccc4ccccc34)cc2)cc1.
What is the InChIKey of 2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide?
The InChIKey is QJVVDMASVQIDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O3S2.O2S/c35-37-36-29-17-13-26(14-18-29)23-38(21-22-42-30-9-2-1-3-10-30)24-27-15-19-31(20-16-27)43(40,41)25-34(39)33-12-6-8-28-7-4-5-11-32(28)33;1-3-2/h1-20H,21-25H2;.
What are the key properties of 2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide?
2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide has a molecular weight of 670.84 g/mol, XLogP of 7.56, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide is sourced from PubChem (CID 123989891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).