2-(1,8-diamino-2-adamantyl)-N-methylbenzenesulfonamide

C17H25N3O2S — CID 121334901

IUPAC2-(1,8-diamino-2-adamantyl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1C1C2CC3CC(C2)C(N)C1(N)C3
InChIInChI=1S/C17H25N3O2S/c1-20-23(21,22)14-5-3-2-4-13(14)15-11-6-10-7-12(8-11)16(18)17(15,19)9-10/h2-5,10-12,15-16,20H,6-9,18-19H2,1H3
InChIKeyFAGHEYXDCPFZKK-UHFFFAOYSA-N
MW335.47 g/mol
LogP1.15
Rot. Bonds3

About 2-(1,8-diamino-2-adamantyl)-N-methylbenzenesulfonamide

2-(1,8-diamino-2-adamantyl)-N-methylbenzenesulfonamide (PubChem CID 121334901) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-(1,8-diamino-2-adamantyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-(1,8-diamino-2-adamantyl)-N-methylbenzenesulfonamide
PubChem CID121334901
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name2-(1,8-diamino-2-adamantyl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1C1C2CC3CC(C2)C(N)C1(N)C3
InChIInChI=1S/C17H25N3O2S/c1-20-23(21,22)14-5-3-2-4-13(14)15-11-6-10-7-12(8-11)16(18)17(15,19)9-10/h2-5,10-12,15-16,20H,6-9,18-19H2,1H3
InChIKeyFAGHEYXDCPFZKK-UHFFFAOYSA-N
XLogP1.15
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,8-diamino-2-adamantyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-(1,8-diamino-2-adamantyl)-N-methylbenzenesulfonamide (CID 121334901) is 2-(1,8-diamino-2-adamantyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-(1,8-diamino-2-adamantyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-(1,8-diamino-2-adamantyl)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1C1C2CC3CC(C2)C(N)C1(N)C3.
What is the InChIKey of 2-(1,8-diamino-2-adamantyl)-N-methylbenzenesulfonamide?
The InChIKey is FAGHEYXDCPFZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-20-23(21,22)14-5-3-2-4-13(14)15-11-6-10-7-12(8-11)16(18)17(15,19)9-10/h2-5,10-12,15-16,20H,6-9,18-19H2,1H3.
What are the key properties of 2-(1,8-diamino-2-adamantyl)-N-methylbenzenesulfonamide?
2-(1,8-diamino-2-adamantyl)-N-methylbenzenesulfonamide has a molecular weight of 335.47 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,8-diamino-2-adamantyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 121334901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).