N-(4-tert-butyl-1-adamantyl)propane-2-sulfonamide

C17H31NO2S — CID 137482612

IUPACN-(4-tert-butyl-1-adamantyl)propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC12CC3CC(C1)C(C(C)(C)C)C(C3)C2
InChIInChI=1S/C17H31NO2S/c1-11(2)21(19,20)18-17-8-12-6-13(9-17)15(16(3,4)5)14(7-12)10-17/h11-15,18H,6-10H2,1-5H3
InChIKeyRNANZJTTXIJJJQ-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.56
Rot. Bonds3

About N-(4-tert-butyl-1-adamantyl)propane-2-sulfonamide

N-(4-tert-butyl-1-adamantyl)propane-2-sulfonamide (PubChem CID 137482612) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is N-(4-tert-butyl-1-adamantyl)propane-2-sulfonamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1-adamantyl)propane-2-sulfonamide
PubChem CID137482612
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC NameN-(4-tert-butyl-1-adamantyl)propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC12CC3CC(C1)C(C(C)(C)C)C(C3)C2
InChIInChI=1S/C17H31NO2S/c1-11(2)21(19,20)18-17-8-12-6-13(9-17)15(16(3,4)5)14(7-12)10-17/h11-15,18H,6-10H2,1-5H3
InChIKeyRNANZJTTXIJJJQ-UHFFFAOYSA-N
XLogP3.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1-adamantyl)propane-2-sulfonamide?
The IUPAC name of N-(4-tert-butyl-1-adamantyl)propane-2-sulfonamide (CID 137482612) is N-(4-tert-butyl-1-adamantyl)propane-2-sulfonamide.
What is the SMILES notation for N-(4-tert-butyl-1-adamantyl)propane-2-sulfonamide?
The canonical SMILES for N-(4-tert-butyl-1-adamantyl)propane-2-sulfonamide is CC(C)S(=O)(=O)NC12CC3CC(C1)C(C(C)(C)C)C(C3)C2.
What is the InChIKey of N-(4-tert-butyl-1-adamantyl)propane-2-sulfonamide?
The InChIKey is RNANZJTTXIJJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-11(2)21(19,20)18-17-8-12-6-13(9-17)15(16(3,4)5)14(7-12)10-17/h11-15,18H,6-10H2,1-5H3.
What are the key properties of N-(4-tert-butyl-1-adamantyl)propane-2-sulfonamide?
N-(4-tert-butyl-1-adamantyl)propane-2-sulfonamide has a molecular weight of 313.51 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1-adamantyl)propane-2-sulfonamide is sourced from PubChem (CID 137482612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).