4-(2-adamantylamino)-3-amino-N-tert-butylbenzenesulfonamide

C20H31N3O2S — CID 121334934

IUPAC4-(2-adamantylamino)-3-amino-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(N)c1
InChIInChI=1S/C20H31N3O2S/c1-20(2,3)23-26(24,25)16-4-5-18(17(21)11-16)22-19-14-7-12-6-13(9-14)10-15(19)8-12/h4-5,11-15,19,22-23H,6-10,21H2,1-3H3
InChIKeyJUXGNGLGNUIFNG-UHFFFAOYSA-N
MW377.55 g/mol
LogP3.58
Rot. Bonds4

About 4-(2-adamantylamino)-3-amino-N-tert-butylbenzenesulfonamide

4-(2-adamantylamino)-3-amino-N-tert-butylbenzenesulfonamide (PubChem CID 121334934) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 4-(2-adamantylamino)-3-amino-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-adamantylamino)-3-amino-N-tert-butylbenzenesulfonamide
PubChem CID121334934
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name4-(2-adamantylamino)-3-amino-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(N)c1
InChIInChI=1S/C20H31N3O2S/c1-20(2,3)23-26(24,25)16-4-5-18(17(21)11-16)22-19-14-7-12-6-13(9-14)10-15(19)8-12/h4-5,11-15,19,22-23H,6-10,21H2,1-3H3
InChIKeyJUXGNGLGNUIFNG-UHFFFAOYSA-N
XLogP3.58
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-adamantylamino)-3-amino-N-tert-butylbenzenesulfonamide?
The IUPAC name of 4-(2-adamantylamino)-3-amino-N-tert-butylbenzenesulfonamide (CID 121334934) is 4-(2-adamantylamino)-3-amino-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 4-(2-adamantylamino)-3-amino-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 4-(2-adamantylamino)-3-amino-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(N)c1.
What is the InChIKey of 4-(2-adamantylamino)-3-amino-N-tert-butylbenzenesulfonamide?
The InChIKey is JUXGNGLGNUIFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-20(2,3)23-26(24,25)16-4-5-18(17(21)11-16)22-19-14-7-12-6-13(9-14)10-15(19)8-12/h4-5,11-15,19,22-23H,6-10,21H2,1-3H3.
What are the key properties of 4-(2-adamantylamino)-3-amino-N-tert-butylbenzenesulfonamide?
4-(2-adamantylamino)-3-amino-N-tert-butylbenzenesulfonamide has a molecular weight of 377.55 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantylamino)-3-amino-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 121334934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).