N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide

C21H29NO3S — CID 157175668

IUPACN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccccc1)C(=O)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H29NO3S/c1-21(2,22-26(24,25)18-6-4-3-5-7-18)20(23)13-19-16-9-14-8-15(11-16)12-17(19)10-14/h3-7,14-17,19,22H,8-13H2,1-2H3
InChIKeyANYXPTORMMTGFT-UHFFFAOYSA-N
MW375.53 g/mol
LogP3.78
Rot. Bonds6

About N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide

N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide (PubChem CID 157175668) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide
PubChem CID157175668
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC NameN-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccccc1)C(=O)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H29NO3S/c1-21(2,22-26(24,25)18-6-4-3-5-7-18)20(23)13-19-16-9-14-8-15(11-16)12-17(19)10-14/h3-7,14-17,19,22H,8-13H2,1-2H3
InChIKeyANYXPTORMMTGFT-UHFFFAOYSA-N
XLogP3.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide (CID 157175668) is N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide is CC(C)(NS(=O)(=O)c1ccccc1)C(=O)CC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is ANYXPTORMMTGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-21(2,22-26(24,25)18-6-4-3-5-7-18)20(23)13-19-16-9-14-8-15(11-16)12-17(19)10-14/h3-7,14-17,19,22H,8-13H2,1-2H3.
What are the key properties of N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide?
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 375.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 157175668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).