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

C21H32N2O2S — CID 160677005

IUPAC4-(2-adamantylmethyl)-3-amino-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(N)c1
InChIInChI=1S/C21H32N2O2S/c1-21(2,3)23-26(24,25)18-5-4-15(20(22)12-18)11-19-16-7-13-6-14(9-16)10-17(19)8-13/h4-5,12-14,16-17,19,23H,6-11,22H2,1-3H3
InChIKeyRNQVHFLYTYJKTL-UHFFFAOYSA-N
MW376.57 g/mol
LogP3.96
Rot. Bonds4

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

4-(2-adamantylmethyl)-3-amino-N-tert-butylbenzenesulfonamide (PubChem CID 160677005) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is 4-(2-adamantylmethyl)-3-amino-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-adamantylmethyl)-3-amino-N-tert-butylbenzenesulfonamide
PubChem CID160677005
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Name4-(2-adamantylmethyl)-3-amino-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(N)c1
InChIInChI=1S/C21H32N2O2S/c1-21(2,3)23-26(24,25)18-5-4-15(20(22)12-18)11-19-16-7-13-6-14(9-16)10-17(19)8-13/h4-5,12-14,16-17,19,23H,6-11,22H2,1-3H3
InChIKeyRNQVHFLYTYJKTL-UHFFFAOYSA-N
XLogP3.96
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-adamantylmethyl)-3-amino-N-tert-butylbenzenesulfonamide?
The IUPAC name of 4-(2-adamantylmethyl)-3-amino-N-tert-butylbenzenesulfonamide (CID 160677005) is 4-(2-adamantylmethyl)-3-amino-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 4-(2-adamantylmethyl)-3-amino-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 4-(2-adamantylmethyl)-3-amino-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(N)c1.
What is the InChIKey of 4-(2-adamantylmethyl)-3-amino-N-tert-butylbenzenesulfonamide?
The InChIKey is RNQVHFLYTYJKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-21(2,3)23-26(24,25)18-5-4-15(20(22)12-18)11-19-16-7-13-6-14(9-16)10-17(19)8-13/h4-5,12-14,16-17,19,23H,6-11,22H2,1-3H3.
What are the key properties of 4-(2-adamantylmethyl)-3-amino-N-tert-butylbenzenesulfonamide?
4-(2-adamantylmethyl)-3-amino-N-tert-butylbenzenesulfonamide has a molecular weight of 376.57 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantylmethyl)-3-amino-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 160677005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).