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

C74H83N8O10S6- — CID 123485367

IUPAC2-[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
SMILESCC1(C)CCN(c2ccc(C(=O)CS(=O)(=O)c3ccc(CN(CCSc4ccccc4)Cc4ccc(N=[N+]=[N-])cc4)cc3)cc2)CC1.CC1(C)CCN(c2ccc(C(=O)CS(=O)(=O)c3ccc(CN(CCSc4ccccc4)Cc4ccc(NS(=O)[O-])cc4)cc3)cc2)CC1.O=S=O
InChIInChI=1S/C37H41N5O3S2.C37H43N3O5S3.O2S/c1-37(2)20-22-42(23-21-37)33-16-12-31(13-17-33)36(43)28-47(44,45)35-18-10-30(11-19-35)27-41(24-25-46-34-6-4-3-5-7-34)26-29-8-14-32(15-9-29)39-40-38;1-37(2)20-22-40(23-21-37)33-16-12-31(13-17-33)36(41)28-48(44,45)35-18-10-30(11-19-35)27-39(24-25-46-34-6-4-3-5-7-34)26-29-8-14-32(15-9-29)38-47(42)43;1-3-2/h3-19H,20-28H2,1-2H3;3-19,38H,20-28H2,1-2H3,(H,42,43);/p-1
InChIKeyMZETYFNIXXDTSE-UHFFFAOYSA-M
MW1436.93 g/mol
LogP15.01
Rot. Bonds29

About 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

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 (PubChem CID 123485367) has the molecular formula C74H83N8O10S6- and a molecular weight of 1436.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123485367
Molecular FormulaC74H83N8O10S6-
Molecular Weight1436.93 g/mol
Exact Mass1435.46
IUPAC Name2-[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
SMILESCC1(C)CCN(c2ccc(C(=O)CS(=O)(=O)c3ccc(CN(CCSc4ccccc4)Cc4ccc(N=[N+]=[N-])cc4)cc3)cc2)CC1.CC1(C)CCN(c2ccc(C(=O)CS(=O)(=O)c3ccc(CN(CCSc4ccccc4)Cc4ccc(NS(=O)[O-])cc4)cc3)cc2)CC1.O=S=O
InChIInChI=1S/C37H41N5O3S2.C37H43N3O5S3.O2S/c1-37(2)20-22-42(23-21-37)33-16-12-31(13-17-33)36(43)28-47(44,45)35-18-10-30(11-19-35)27-41(24-25-46-34-6-4-3-5-7-34)26-29-8-14-32(15-9-29)39-40-38;1-37(2)20-22-40(23-21-37)33-16-12-31(13-17-33)36(41)28-48(44,45)35-18-10-30(11-19-35)27-39(24-25-46-34-6-4-3-5-7-34)26-29-8-14-32(15-9-29)38-47(42)43;1-3-2/h3-19H,20-28H2,1-2H3;3-19,38H,20-28H2,1-2H3,(H,42,43);/p-1
InChIKeyMZETYFNIXXDTSE-UHFFFAOYSA-M
XLogP15.01
TPSA250.44 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001436.93
LogP ≤ 515.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide
CID 123989891
[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
4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane
CID 143852634
4-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 11535980
4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide
CID 143852645
2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone
CID 4607170
N-[4-[[(2R)-6-(dimethylamino)-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4,4-dimethylpiperidin-1-yl)benzamide
CID 11721651
N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide
CID 56656109
2-(benzenesulfonyl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 4596496
4-morpholin-4-ylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 100678383
N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
CID 121298499

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCN(c2ccc(C(=O)CS(=O)(=O)c3ccc(CN(CCSc4ccccc4)Cc4ccc(N=[N+]=[N-])cc4)cc3)cc2)CC1.CC1(C)CCN(c2ccc(C(=O)CS(=O)(=O)c3ccc(CN(CCSc4ccccc4)Cc4ccc(NS(=O)[O-])cc4)cc3)cc2)CC1.O=S=O.
What is the InChIKey of 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?
The InChIKey is MZETYFNIXXDTSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H41N5O3S2.C37H43N3O5S3.O2S/c1-37(2)20-22-42(23-21-37)33-16-12-31(13-17-33)36(43)28-47(44,45)35-18-10-30(11-19-35)27-41(24-25-46-34-6-4-3-5-7-34)26-29-8-14-32(15-9-29)39-40-38;1-37(2)20-22-40(23-21-37)33-16-12-31(13-17-33)36(41)28-48(44,45)35-18-10-30(11-19-35)27-39(24-25-46-34-6-4-3-5-7-34)26-29-8-14-32(15-9-29)38-47(42)43;1-3-2/h3-19H,20-28H2,1-2H3;3-19,38H,20-28H2,1-2H3,(H,42,43);/p-1.
What are the key properties of 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?
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 has a molecular weight of 1436.93 g/mol, XLogP of 15.01, 29 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123485367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).