N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide

C19H27NO2S — CID 19681548

IUPACN-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H27NO2S/c1-13(2)17-3-5-18(6-4-17)23(21,22)20-19-10-14-7-15(11-19)9-16(8-14)12-19/h3-6,13-16,20H,7-12H2,1-2H3
InChIKeyOPWWEJXVYVQNRJ-UHFFFAOYSA-N
MW333.50 g/mol
LogP4.06
Rot. Bonds4

About N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide

N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide (PubChem CID 19681548) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide
PubChem CID19681548
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC NameN-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H27NO2S/c1-13(2)17-3-5-18(6-4-17)23(21,22)20-19-10-14-7-15(11-19)9-16(8-14)12-19/h3-6,13-16,20H,7-12H2,1-2H3
InChIKeyOPWWEJXVYVQNRJ-UHFFFAOYSA-N
XLogP4.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide (CID 19681548) is N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide?
The InChIKey is OPWWEJXVYVQNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-13(2)17-3-5-18(6-4-17)23(21,22)20-19-10-14-7-15(11-19)9-16(8-14)12-19/h3-6,13-16,20H,7-12H2,1-2H3.
What are the key properties of N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide?
N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide has a molecular weight of 333.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 19681548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).