N-(1-adamantylmethyl)-4-methylbenzenesulfonamide

C18H25NO2S — CID 2835980

IUPACN-(1-adamantylmethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H25NO2S/c1-13-2-4-17(5-3-13)22(20,21)19-12-18-9-14-6-15(10-18)8-16(7-14)11-18/h2-5,14-16,19H,6-12H2,1H3
InChIKeyJWZYGFWDYKICAU-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.49
Rot. Bonds4

About N-(1-adamantylmethyl)-4-methylbenzenesulfonamide

N-(1-adamantylmethyl)-4-methylbenzenesulfonamide (PubChem CID 2835980) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-methylbenzenesulfonamide
PubChem CID2835980
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC NameN-(1-adamantylmethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H25NO2S/c1-13-2-4-17(5-3-13)22(20,21)19-12-18-9-14-6-15(10-18)8-16(7-14)11-18/h2-5,14-16,19H,6-12H2,1H3
InChIKeyJWZYGFWDYKICAU-UHFFFAOYSA-N
XLogP3.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-4-methylbenzenesulfonamide (CID 2835980) is N-(1-adamantylmethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-(1-adamantylmethyl)-4-methylbenzenesulfonamide?
The InChIKey is JWZYGFWDYKICAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-13-2-4-17(5-3-13)22(20,21)19-12-18-9-14-6-15(10-18)8-16(7-14)11-18/h2-5,14-16,19H,6-12H2,1H3.
What are the key properties of N-(1-adamantylmethyl)-4-methylbenzenesulfonamide?
N-(1-adamantylmethyl)-4-methylbenzenesulfonamide has a molecular weight of 319.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 2835980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).