N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide

C48H70N4O16S8 — CID 101106553

IUPACN,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1)S(=O)(=O)CCCCCCS(=O)(=O)N(Cc1ccccc1)S(=O)(=O)CCCCCCS(=O)(=O)N(Cc1ccccc1)S(=O)(=O)CCCCCCS(=O)(=O)N(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C48H70N4O16S8/c1-69(53,54)49(41-45-27-13-9-14-28-45)71(57,58)35-21-3-5-23-37-73(61,62)51(43-47-31-17-11-18-32-47)75(65,66)39-25-7-8-26-40-76(67,68)52(44-48-33-19-12-20-34-48)74(63,64)38-24-6-4-22-36-72(59,60)50(70(2,55)56)42-46-29-15-10-16-30-46/h9-20,27-34H,3-8,21-26,35-44H2,1-2H3
InChIKeyNEJZUSHAYWTQQU-UHFFFAOYSA-N
MW1215.64 g/mol
LogP5.57
Rot. Bonds37

About N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide

N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide (PubChem CID 101106553) has the molecular formula C48H70N4O16S8 and a molecular weight of 1215.64 g/mol. Its IUPAC name is N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide.

Molecular Properties

Compound NameN,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide
PubChem CID101106553
Molecular FormulaC48H70N4O16S8
Molecular Weight1215.64 g/mol
Exact Mass1214.26
IUPAC NameN,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1)S(=O)(=O)CCCCCCS(=O)(=O)N(Cc1ccccc1)S(=O)(=O)CCCCCCS(=O)(=O)N(Cc1ccccc1)S(=O)(=O)CCCCCCS(=O)(=O)N(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C48H70N4O16S8/c1-69(53,54)49(41-45-27-13-9-14-28-45)71(57,58)35-21-3-5-23-37-73(61,62)51(43-47-31-17-11-18-32-47)75(65,66)39-25-7-8-26-40-76(67,68)52(44-48-33-19-12-20-34-48)74(63,64)38-24-6-4-22-36-72(59,60)50(70(2,55)56)42-46-29-15-10-16-30-46/h9-20,27-34H,3-8,21-26,35-44H2,1-2H3
InChIKeyNEJZUSHAYWTQQU-UHFFFAOYSA-N
XLogP5.57
TPSA286.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.64
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide
CID 11332398
benzyl(sulfo)sulfamic acid
CID 54427947
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N-benzyl-N-phenylmethanesulfonamide;ethane
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CID 146353301
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CID 83084025
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CID 3329134
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CID 148954390
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CID 83381162

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide?
The IUPAC name of N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide (CID 101106553) is N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide.
What is the SMILES notation for N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide?
The canonical SMILES for N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide is CS(=O)(=O)N(Cc1ccccc1)S(=O)(=O)CCCCCCS(=O)(=O)N(Cc1ccccc1)S(=O)(=O)CCCCCCS(=O)(=O)N(Cc1ccccc1)S(=O)(=O)CCCCCCS(=O)(=O)N(Cc1ccccc1)S(C)(=O)=O.
What is the InChIKey of N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide?
The InChIKey is NEJZUSHAYWTQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70N4O16S8/c1-69(53,54)49(41-45-27-13-9-14-28-45)71(57,58)35-21-3-5-23-37-73(61,62)51(43-47-31-17-11-18-32-47)75(65,66)39-25-7-8-26-40-76(67,68)52(44-48-33-19-12-20-34-48)74(63,64)38-24-6-4-22-36-72(59,60)50(70(2,55)56)42-46-29-15-10-16-30-46/h9-20,27-34H,3-8,21-26,35-44H2,1-2H3.
What are the key properties of N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide?
N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide has a molecular weight of 1215.64 g/mol, XLogP of 5.57, 37 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide is sourced from PubChem (CID 101106553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).