N,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide

C39H62N6O4S2 — CID 159335423

IUPACN,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide
SMILESN#CCCCCCCCN(CCCCCCCC#N)S(=O)(=O)C(c1ccccc1)S(=O)(=O)N(CCCCCCCC#N)CCCCCCCC#N
InChIInChI=1S/C39H62N6O4S2/c40-30-20-9-1-5-13-24-34-44(35-25-14-6-2-10-21-31-41)50(46,47)39(38-28-18-17-19-29-38)51(48,49)45(36-26-15-7-3-11-22-32-42)37-27-16-8-4-12-23-33-43/h17-19,28-29,39H,1-16,20-27,34-37H2
InChIKeyLFLWIUNYVYLGSD-UHFFFAOYSA-N
MW743.10 g/mol
LogP9.41
Rot. Bonds33

About N,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide

N,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide (PubChem CID 159335423) has the molecular formula C39H62N6O4S2 and a molecular weight of 743.10 g/mol. Its IUPAC name is N,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide.

Molecular Properties

Compound NameN,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide
PubChem CID159335423
Molecular FormulaC39H62N6O4S2
Molecular Weight743.10 g/mol
Exact Mass742.43
IUPAC NameN,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide
SMILESN#CCCCCCCCN(CCCCCCCC#N)S(=O)(=O)C(c1ccccc1)S(=O)(=O)N(CCCCCCCC#N)CCCCCCCC#N
InChIInChI=1S/C39H62N6O4S2/c40-30-20-9-1-5-13-24-34-44(35-25-14-6-2-10-21-31-41)50(46,47)39(38-28-18-17-19-29-38)51(48,49)45(36-26-15-7-3-11-22-32-42)37-27-16-8-4-12-23-33-43/h17-19,28-29,39H,1-16,20-27,34-37H2
InChIKeyLFLWIUNYVYLGSD-UHFFFAOYSA-N
XLogP9.41
TPSA169.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.10
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N,2-N,3-N,3-N-tetrakis(8-cyanooctyl)butane-2,3-disulfonamide
CID 160746486
N,N-bis(10-cyanodecyl)sulfamoyl fluoride
CID 160893521
1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide
CID 157431931
7-[benzyl(methyl)amino]heptanenitrile
CID 10680989
4-benzhydrylsulfonylbutanenitrile
CID 82183219
2-[N-(4-cyanobutyl)anilino]acetic acid
CID 54925845
1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide
CID 172854065
1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide
CID 161077675
2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide
CID 159752075
phenyl 5-cyanopentane-1-sulfonate
CID 11459445
(2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid
CID 122069472
7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile
CID 19811078

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide?
The IUPAC name of N,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide (CID 159335423) is N,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide.
What is the SMILES notation for N,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide?
The canonical SMILES for N,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide is N#CCCCCCCCN(CCCCCCCC#N)S(=O)(=O)C(c1ccccc1)S(=O)(=O)N(CCCCCCCC#N)CCCCCCCC#N.
What is the InChIKey of N,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide?
The InChIKey is LFLWIUNYVYLGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62N6O4S2/c40-30-20-9-1-5-13-24-34-44(35-25-14-6-2-10-21-31-41)50(46,47)39(38-28-18-17-19-29-38)51(48,49)45(36-26-15-7-3-11-22-32-42)37-27-16-8-4-12-23-33-43/h17-19,28-29,39H,1-16,20-27,34-37H2.
What are the key properties of N,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide?
N,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide has a molecular weight of 743.10 g/mol, XLogP of 9.41, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide is sourced from PubChem (CID 159335423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).