1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide

C27H42N6O6S3 — CID 161168550

IUPAC1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide
SMILESN#CCCCCCCNS(=O)(=O)c1cccc(S(=O)(=O)NCCCCCCC#N)c1S(=O)(=O)NCCCCCCC#N
InChIInChI=1S/C27H42N6O6S3/c28-19-10-4-1-7-13-22-31-40(34,35)25-17-16-18-26(41(36,37)32-23-14-8-2-5-11-20-29)27(25)42(38,39)33-24-15-9-3-6-12-21-30/h16-18,31-33H,1-15,22-24H2
InChIKeyUQWLMNBWNFLJQT-UHFFFAOYSA-N
MW642.87 g/mol
LogP3.94
Rot. Bonds24

About 1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide

1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide (PubChem CID 161168550) has the molecular formula C27H42N6O6S3 and a molecular weight of 642.87 g/mol. Its IUPAC name is 1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide.

Molecular Properties

Compound Name1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide
PubChem CID161168550
Molecular FormulaC27H42N6O6S3
Molecular Weight642.87 g/mol
Exact Mass642.23
IUPAC Name1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide
SMILESN#CCCCCCCNS(=O)(=O)c1cccc(S(=O)(=O)NCCCCCCC#N)c1S(=O)(=O)NCCCCCCC#N
InChIInChI=1S/C27H42N6O6S3/c28-19-10-4-1-7-13-22-31-40(34,35)25-17-16-18-26(41(36,37)32-23-14-8-2-5-11-20-29)27(25)42(38,39)33-24-15-9-3-6-12-21-30/h16-18,31-33H,1-15,22-24H2
InChIKeyUQWLMNBWNFLJQT-UHFFFAOYSA-N
XLogP3.94
TPSA209.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.87
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-cyanobutyl)thiophene-2-sulfonamide
CID 63297087
N-(3-cyanopropyl)isoquinoline-5-sulfonamide
CID 55102562
N,N'-bis(9-cyanononyl)methanedisulfonamide
CID 161288415
2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide
CID 103837000
N-(3-cyanopropyl)-3-methylbenzenesulfonamide
CID 62667392
N-(4-cyanobutyl)-1H-pyrazole-5-sulfonamide
CID 102691141
3-bromo-N-(3-cyanopropyl)benzenesulfonamide
CID 62665683
2-cyano-N-(6-hydroxyhexyl)benzenesulfonamide
CID 103918399
8-chloro-N-(2-cyanoethyl)naphthalene-1-sulfonamide
CID 5178973
N-hex-5-ynyl-2-hydroxybenzenesulfonamide
CID 114159058
N-(3-cyanopropyl)-4-fluorobenzenesulfonamide
CID 62668481
1-cyano-4-(sulfamoylamino)butane
CID 112689559

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide?
The IUPAC name of 1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide (CID 161168550) is 1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide.
What is the SMILES notation for 1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide?
The canonical SMILES for 1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide is N#CCCCCCCNS(=O)(=O)c1cccc(S(=O)(=O)NCCCCCCC#N)c1S(=O)(=O)NCCCCCCC#N.
What is the InChIKey of 1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide?
The InChIKey is UQWLMNBWNFLJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O6S3/c28-19-10-4-1-7-13-22-31-40(34,35)25-17-16-18-26(41(36,37)32-23-14-8-2-5-11-20-29)27(25)42(38,39)33-24-15-9-3-6-12-21-30/h16-18,31-33H,1-15,22-24H2.
What are the key properties of 1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide?
1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide has a molecular weight of 642.87 g/mol, XLogP of 3.94, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide is sourced from PubChem (CID 161168550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).