N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide

C19H25NO3S — CID 140839082

IUPACN-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide
SMILESCC(=O)C1C2CC3CC1CC(NS(=O)(=O)c1ccc(C)cc1)(C3)C2
InChIInChI=1S/C19H25NO3S/c1-12-3-5-17(6-4-12)24(22,23)20-19-9-14-7-15(10-19)18(13(2)21)16(8-14)11-19/h3-6,14-16,18,20H,7-11H2,1-2H3
InChIKeyRLPLXRJWROTRLS-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.06
Rot. Bonds4

About N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide

N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide (PubChem CID 140839082) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide
PubChem CID140839082
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC NameN-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide
SMILESCC(=O)C1C2CC3CC1CC(NS(=O)(=O)c1ccc(C)cc1)(C3)C2
InChIInChI=1S/C19H25NO3S/c1-12-3-5-17(6-4-12)24(22,23)20-19-9-14-7-15(10-19)18(13(2)21)16(8-14)11-19/h3-6,14-16,18,20H,7-11H2,1-2H3
InChIKeyRLPLXRJWROTRLS-UHFFFAOYSA-N
XLogP3.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetyl-1-adamantyl)-4-cyanobenzenesulfonamide
CID 134195279
4-acetyl-N-(1-adamantyl)benzenesulfonamide
CID 7937979
4-(1-adamantylsulfamoyl)benzoate
CID 7119512
2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide
CID 59684609
N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide
CID 19681548
2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 59684667
N-(4-methylphenyl)sulfonyladamantane-1-carboxamide
CID 159904270
N-(1-adamantyl)-4-butylbenzenesulfonamide
CID 19681549
N-(1-adamantyl)-4-(1-methyltetrazol-5-yl)benzenesulfonamide
CID 23541008
methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 7312748
methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 3937055
N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 561246

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide (CID 140839082) is N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide is CC(=O)C1C2CC3CC1CC(NS(=O)(=O)c1ccc(C)cc1)(C3)C2.
What is the InChIKey of N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide?
The InChIKey is RLPLXRJWROTRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-12-3-5-17(6-4-12)24(22,23)20-19-9-14-7-15(10-19)18(13(2)21)16(8-14)11-19/h3-6,14-16,18,20H,7-11H2,1-2H3.
What are the key properties of N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide?
N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide has a molecular weight of 347.48 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 140839082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).