N-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide

C21H30N2O5S2 — CID 45353404

IUPACN-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(NS(=O)(=O)c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N2O5S2/c1-29(25,26)8-7-19(23-30(27,28)18-5-3-2-4-6-18)20(24)22-21-12-15-9-16(13-21)11-17(10-15)14-21/h2-6,15-17,19,23H,7-14H2,1H3,(H,22,24)
InChIKeyRTQJCROYODRZBK-UHFFFAOYSA-N
MW454.61 g/mol
LogP1.85
Rot. Bonds8

About N-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide

N-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide (PubChem CID 45353404) has the molecular formula C21H30N2O5S2 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide
PubChem CID45353404
Molecular FormulaC21H30N2O5S2
Molecular Weight454.61 g/mol
Exact Mass454.16
IUPAC NameN-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(NS(=O)(=O)c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N2O5S2/c1-29(25,26)8-7-19(23-30(27,28)18-5-3-2-4-6-18)20(24)22-21-12-15-9-16(13-21)11-17(10-15)14-21/h2-6,15-17,19,23H,7-14H2,1H3,(H,22,24)
InChIKeyRTQJCROYODRZBK-UHFFFAOYSA-N
XLogP1.85
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide?
The IUPAC name of N-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide (CID 45353404) is N-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide.
What is the SMILES notation for N-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide?
The canonical SMILES for N-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide is CS(=O)(=O)CCC(NS(=O)(=O)c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide?
The InChIKey is RTQJCROYODRZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S2/c1-29(25,26)8-7-19(23-30(27,28)18-5-3-2-4-6-18)20(24)22-21-12-15-9-16(13-21)11-17(10-15)14-21/h2-6,15-17,19,23H,7-14H2,1H3,(H,22,24).
What are the key properties of N-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide?
N-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide has a molecular weight of 454.61 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(benzenesulfonamido)-4-methylsulfonylbutanamide is sourced from PubChem (CID 45353404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).