1-N,4-N-bis(2-cyanoethyl)-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide

C13H24N6O4S2 — CID 42948794

IUPAC1-N,4-N-bis(2-cyanoethyl)-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide
SMILESCC1CN(S(=O)(=O)N(C)CCC#N)CCN1S(=O)(=O)N(C)CCC#N
InChIInChI=1S/C13H24N6O4S2/c1-13-12-18(24(20,21)16(2)8-4-6-14)10-11-19(13)25(22,23)17(3)9-5-7-15/h13H,4-5,8-12H2,1-3H3
InChIKeySWLGFZLKBCEMTQ-UHFFFAOYSA-N
MW392.51 g/mol
LogP-0.83
Rot. Bonds8

About 1-N,4-N-bis(2-cyanoethyl)-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide

1-N,4-N-bis(2-cyanoethyl)-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide (PubChem CID 42948794) has the molecular formula C13H24N6O4S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-N,4-N-bis(2-cyanoethyl)-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide.

Molecular Properties

Compound Name1-N,4-N-bis(2-cyanoethyl)-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide
PubChem CID42948794
Molecular FormulaC13H24N6O4S2
Molecular Weight392.51 g/mol
Exact Mass392.13
IUPAC Name1-N,4-N-bis(2-cyanoethyl)-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide
SMILESCC1CN(S(=O)(=O)N(C)CCC#N)CCN1S(=O)(=O)N(C)CCC#N
InChIInChI=1S/C13H24N6O4S2/c1-13-12-18(24(20,21)16(2)8-4-6-14)10-11-19(13)25(22,23)17(3)9-5-7-15/h13H,4-5,8-12H2,1-3H3
InChIKeySWLGFZLKBCEMTQ-UHFFFAOYSA-N
XLogP-0.83
TPSA128.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-4-ethyl-N-methylpiperazine-1-sulfonamide
CID 134043550
(2S)-1-N,1-N,4-N,4-N,2-pentamethylpiperazine-1,4-disulfonamide
CID 7372045
1-[2-cyanoethyl(methyl)sulfamoyl]-6-methylpiperidine-3-carboxamide
CID 60539893
N-(2-cyanoethyl)-N-methyl-4-phenylpiperazine-1-sulfonamide
CID 35430981
(3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide
CID 124840429
N-(2-cyanoethyl)-4-(4-fluorophenyl)-N-methylpiperazine-1-sulfonamide
CID 134043620
N-(2-cyanoethyl)-N-methyl-4-(morpholin-4-ylmethyl)piperidine-1-sulfonamide
CID 55913503
4-benzoyl-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide
CID 35431424
(3R,4R)-3-(aminomethyl)-N-(2-cyanoethyl)-N-methyl-4-phenylpyrrolidine-1-sulfonamide
CID 120766200
(2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide
CID 35317057
N-ethyl-N,2-dimethylpyrrolidine-1-sulfonamide
CID 130840821
N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide
CID 78858133

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(2-cyanoethyl)-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide?
The IUPAC name of 1-N,4-N-bis(2-cyanoethyl)-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide (CID 42948794) is 1-N,4-N-bis(2-cyanoethyl)-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide.
What is the SMILES notation for 1-N,4-N-bis(2-cyanoethyl)-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide?
The canonical SMILES for 1-N,4-N-bis(2-cyanoethyl)-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide is CC1CN(S(=O)(=O)N(C)CCC#N)CCN1S(=O)(=O)N(C)CCC#N.
What is the InChIKey of 1-N,4-N-bis(2-cyanoethyl)-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide?
The InChIKey is SWLGFZLKBCEMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6O4S2/c1-13-12-18(24(20,21)16(2)8-4-6-14)10-11-19(13)25(22,23)17(3)9-5-7-15/h13H,4-5,8-12H2,1-3H3.
What are the key properties of 1-N,4-N-bis(2-cyanoethyl)-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide?
1-N,4-N-bis(2-cyanoethyl)-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide has a molecular weight of 392.51 g/mol, XLogP of -0.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(2-cyanoethyl)-1-N,4-N,2-trimethylpiperazine-1,4-disulfonamide is sourced from PubChem (CID 42948794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).