4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide

C23H30N4O2S — CID 121334962

IUPAC4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccncc2)c1
InChIInChI=1S/C23H30N4O2S/c1-24-30(28,29)20-2-3-21(22(13-20)26-14-15-4-6-25-7-5-15)27-23-18-9-16-8-17(11-18)12-19(23)10-16/h2-7,13,16-19,23-24,26-27H,8-12,14H2,1H3
InChIKeyLDVACTCODZGRJV-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.84
Rot. Bonds7

About 4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide

4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide (PubChem CID 121334962) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
PubChem CID121334962
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccncc2)c1
InChIInChI=1S/C23H30N4O2S/c1-24-30(28,29)20-2-3-21(22(13-20)26-14-15-4-6-25-7-5-15)27-23-18-9-16-8-17(11-18)12-19(23)10-16/h2-7,13,16-19,23-24,26-27H,8-12,14H2,1H3
InChIKeyLDVACTCODZGRJV-UHFFFAOYSA-N
XLogP3.84
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The IUPAC name of 4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide (CID 121334962) is 4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccncc2)c1.
What is the InChIKey of 4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The InChIKey is LDVACTCODZGRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-24-30(28,29)20-2-3-21(22(13-20)26-14-15-4-6-25-7-5-15)27-23-18-9-16-8-17(11-18)12-19(23)10-16/h2-7,13,16-19,23-24,26-27H,8-12,14H2,1H3.
What are the key properties of 4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide has a molecular weight of 426.59 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 121334962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).