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

C24H32N4O2S — CID 121334981

IUPAC4-(2-adamantylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccncc2)c1
InChIInChI=1S/C24H32N4O2S/c1-2-27-31(29,30)21-3-4-22(23(14-21)26-15-16-5-7-25-8-6-16)28-24-19-10-17-9-18(12-19)13-20(24)11-17/h3-8,14,17-20,24,26-28H,2,9-13,15H2,1H3
InChIKeyVMENGMKWMNNSIK-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.23
Rot. Bonds8

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

4-(2-adamantylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide (PubChem CID 121334981) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 4-(2-adamantylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-adamantylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
PubChem CID121334981
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name4-(2-adamantylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccncc2)c1
InChIInChI=1S/C24H32N4O2S/c1-2-27-31(29,30)21-3-4-22(23(14-21)26-15-16-5-7-25-8-6-16)28-24-19-10-17-9-18(12-19)13-20(24)11-17/h3-8,14,17-20,24,26-28H,2,9-13,15H2,1H3
InChIKeyVMENGMKWMNNSIK-UHFFFAOYSA-N
XLogP4.23
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-adamantylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The IUPAC name of 4-(2-adamantylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide (CID 121334981) is 4-(2-adamantylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 4-(2-adamantylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 4-(2-adamantylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide is CCNS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccncc2)c1.
What is the InChIKey of 4-(2-adamantylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The InChIKey is VMENGMKWMNNSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-2-27-31(29,30)21-3-4-22(23(14-21)26-15-16-5-7-25-8-6-16)28-24-19-10-17-9-18(12-19)13-20(24)11-17/h3-8,14,17-20,24,26-28H,2,9-13,15H2,1H3.
What are the key properties of 4-(2-adamantylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
4-(2-adamantylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide has a molecular weight of 440.61 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 121334981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).