1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide

C22H28N6O4S2 — CID 157431931

IUPAC1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide
SMILESN#CCCCN(CCCC#N)S(=O)(=O)c1ccccc1S(=O)(=O)N(CCCC#N)CCCC#N
InChIInChI=1S/C22H28N6O4S2/c23-13-3-7-17-27(18-8-4-14-24)33(29,30)21-11-1-2-12-22(21)34(31,32)28(19-9-5-15-25)20-10-6-16-26/h1-2,11-12H,3-10,17-20H2
InChIKeyBQQHTNHUUBCLIU-UHFFFAOYSA-N
MW504.64 g/mol
LogP2.88
Rot. Bonds16

About 1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide

1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide (PubChem CID 157431931) has the molecular formula C22H28N6O4S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide
PubChem CID157431931
Molecular FormulaC22H28N6O4S2
Molecular Weight504.64 g/mol
Exact Mass504.16
IUPAC Name1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide
SMILESN#CCCCN(CCCC#N)S(=O)(=O)c1ccccc1S(=O)(=O)N(CCCC#N)CCCC#N
InChIInChI=1S/C22H28N6O4S2/c23-13-3-7-17-27(18-8-4-14-24)33(29,30)21-11-1-2-12-22(21)34(31,32)28(19-9-5-15-25)20-10-6-16-26/h1-2,11-12H,3-10,17-20H2
InChIKeyBQQHTNHUUBCLIU-UHFFFAOYSA-N
XLogP2.88
TPSA169.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 52.88
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

Benzenesulfonamide, N,N-bis(2-cyanoethyl)-
CID 101352
n,n-Dibutylbenzenesulfonamide
CID 220596
N-butyl-N-ethylbenzenesulfonamide
CID 2164635
1-{[2-(Piperidin-1-ylsulfonyl)phenyl]sulfonyl}piperidine
CID 3236817
2-(Pyrrolidine-1-sulfonyl)benzene-1-sulfonyl chloride
CID 18071544
4-{[4-(2-Cyanoethyl)piperazin-1-YL]sulfonyl}-N,N-diethylbenzene-1-sulfonamide
CID 4122234
N-(2-Cyanoethyl)-N-isopropylbenzenesulfonamide
CID 2053749
N,N-bis(cyanomethyl)benzenesulfonamide
CID 287261
N,N-bis(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 2208890
N-(2-Cyanoethyl)-N-methyl-benzenesulfonamide
CID 555603
N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
CID 3731483
N,N-bis(2-cyanoethyl)-3-fluorobenzenesulfonamide
CID 3731497

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide (CID 157431931) is 1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide is N#CCCCN(CCCC#N)S(=O)(=O)c1ccccc1S(=O)(=O)N(CCCC#N)CCCC#N.
What is the InChIKey of 1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide?
The InChIKey is BQQHTNHUUBCLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S2/c23-13-3-7-17-27(18-8-4-14-24)33(29,30)21-11-1-2-12-22(21)34(31,32)28(19-9-5-15-25)20-10-6-16-26/h1-2,11-12H,3-10,17-20H2.
What are the key properties of 1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide?
1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide has a molecular weight of 504.64 g/mol, XLogP of 2.88, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide is sourced from PubChem (CID 157431931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).