3,5-dicyano-4-(dipropylamino)-N-phenylbenzenesulfonamide

C20H22N4O2S — CID 54592312

IUPAC3,5-dicyano-4-(dipropylamino)-N-phenylbenzenesulfonamide
SMILESCCCN(CCC)c1c(C#N)cc(S(=O)(=O)Nc2ccccc2)cc1C#N
InChIInChI=1S/C20H22N4O2S/c1-3-10-24(11-4-2)20-16(14-21)12-19(13-17(20)15-22)27(25,26)23-18-8-6-5-7-9-18/h5-9,12-13,23H,3-4,10-11H2,1-2H3
InChIKeyNLJRXVTWLRMZRA-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.86
Rot. Bonds8

About 3,5-dicyano-4-(dipropylamino)-N-phenylbenzenesulfonamide

3,5-dicyano-4-(dipropylamino)-N-phenylbenzenesulfonamide (PubChem CID 54592312) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3,5-dicyano-4-(dipropylamino)-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3,5-dicyano-4-(dipropylamino)-N-phenylbenzenesulfonamide
PubChem CID54592312
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3,5-dicyano-4-(dipropylamino)-N-phenylbenzenesulfonamide
SMILESCCCN(CCC)c1c(C#N)cc(S(=O)(=O)Nc2ccccc2)cc1C#N
InChIInChI=1S/C20H22N4O2S/c1-3-10-24(11-4-2)20-16(14-21)12-19(13-17(20)15-22)27(25,26)23-18-8-6-5-7-9-18/h5-9,12-13,23H,3-4,10-11H2,1-2H3
InChIKeyNLJRXVTWLRMZRA-UHFFFAOYSA-N
XLogP3.86
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dicyano-4-(dipropylamino)-N-phenylbenzenesulfonamide?
The IUPAC name of 3,5-dicyano-4-(dipropylamino)-N-phenylbenzenesulfonamide (CID 54592312) is 3,5-dicyano-4-(dipropylamino)-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3,5-dicyano-4-(dipropylamino)-N-phenylbenzenesulfonamide?
The canonical SMILES for 3,5-dicyano-4-(dipropylamino)-N-phenylbenzenesulfonamide is CCCN(CCC)c1c(C#N)cc(S(=O)(=O)Nc2ccccc2)cc1C#N.
What is the InChIKey of 3,5-dicyano-4-(dipropylamino)-N-phenylbenzenesulfonamide?
The InChIKey is NLJRXVTWLRMZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-10-24(11-4-2)20-16(14-21)12-19(13-17(20)15-22)27(25,26)23-18-8-6-5-7-9-18/h5-9,12-13,23H,3-4,10-11H2,1-2H3.
What are the key properties of 3,5-dicyano-4-(dipropylamino)-N-phenylbenzenesulfonamide?
3,5-dicyano-4-(dipropylamino)-N-phenylbenzenesulfonamide has a molecular weight of 382.49 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dicyano-4-(dipropylamino)-N-phenylbenzenesulfonamide is sourced from PubChem (CID 54592312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).