4-(2-adamantylamino)-N-tert-butyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide

C26H36N4O2S — CID 121334971

IUPAC4-(2-adamantylamino)-N-tert-butyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccncc2)c1
InChIInChI=1S/C26H36N4O2S/c1-26(2,3)30-33(31,32)22-4-5-23(24(15-22)28-16-17-6-8-27-9-7-17)29-25-20-11-18-10-19(13-20)14-21(25)12-18/h4-9,15,18-21,25,28-30H,10-14,16H2,1-3H3
InChIKeyDCGQZSOOOXEYBZ-UHFFFAOYSA-N
MW468.67 g/mol
LogP5.01
Rot. Bonds7

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

4-(2-adamantylamino)-N-tert-butyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide (PubChem CID 121334971) has the molecular formula C26H36N4O2S and a molecular weight of 468.67 g/mol. Its IUPAC name is 4-(2-adamantylamino)-N-tert-butyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-adamantylamino)-N-tert-butyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
PubChem CID121334971
Molecular FormulaC26H36N4O2S
Molecular Weight468.67 g/mol
Exact Mass468.26
IUPAC Name4-(2-adamantylamino)-N-tert-butyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccncc2)c1
InChIInChI=1S/C26H36N4O2S/c1-26(2,3)30-33(31,32)22-4-5-23(24(15-22)28-16-17-6-8-27-9-7-17)29-25-20-11-18-10-19(13-20)14-21(25)12-18/h4-9,15,18-21,25,28-30H,10-14,16H2,1-3H3
InChIKeyDCGQZSOOOXEYBZ-UHFFFAOYSA-N
XLogP5.01
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 55.01
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-tert-butyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The IUPAC name of 4-(2-adamantylamino)-N-tert-butyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide (CID 121334971) is 4-(2-adamantylamino)-N-tert-butyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 4-(2-adamantylamino)-N-tert-butyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 4-(2-adamantylamino)-N-tert-butyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccncc2)c1.
What is the InChIKey of 4-(2-adamantylamino)-N-tert-butyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The InChIKey is DCGQZSOOOXEYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2S/c1-26(2,3)30-33(31,32)22-4-5-23(24(15-22)28-16-17-6-8-27-9-7-17)29-25-20-11-18-10-19(13-20)14-21(25)12-18/h4-9,15,18-21,25,28-30H,10-14,16H2,1-3H3.
What are the key properties of 4-(2-adamantylamino)-N-tert-butyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
4-(2-adamantylamino)-N-tert-butyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide has a molecular weight of 468.67 g/mol, XLogP of 5.01, 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-tert-butyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 121334971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).