N,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide

C23H27N5O2S — CID 168609371

IUPACN,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide
SMILESN#CC(C#N)=C(C#N)Nc1ccccc1S(=O)(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C23H27N5O2S/c24-15-18(16-25)22(17-26)27-21-13-7-8-14-23(21)31(29,30)28(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h7-8,13-14,19-20,27H,1-6,9-12H2
InChIKeyZNNBWNWFQYDNMS-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.58
Rot. Bonds6

About N,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide

N,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide (PubChem CID 168609371) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide.

Molecular Properties

Compound NameN,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide
PubChem CID168609371
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide
SMILESN#CC(C#N)=C(C#N)Nc1ccccc1S(=O)(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C23H27N5O2S/c24-15-18(16-25)22(17-26)27-21-13-7-8-14-23(21)31(29,30)28(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h7-8,13-14,19-20,27H,1-6,9-12H2
InChIKeyZNNBWNWFQYDNMS-UHFFFAOYSA-N
XLogP4.58
TPSA120.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide?
The IUPAC name of N,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide (CID 168609371) is N,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide.
What is the SMILES notation for N,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide?
The canonical SMILES for N,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide is N#CC(C#N)=C(C#N)Nc1ccccc1S(=O)(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide?
The InChIKey is ZNNBWNWFQYDNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c24-15-18(16-25)22(17-26)27-21-13-7-8-14-23(21)31(29,30)28(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h7-8,13-14,19-20,27H,1-6,9-12H2.
What are the key properties of N,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide?
N,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide has a molecular weight of 437.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide is sourced from PubChem (CID 168609371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).