N-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide

C24H28N2O3S — CID 19062748

IUPACN-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide
SMILESCc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H28N2O3S/c1-16-9-20(7-8-22(16)26-30(28,29)21-5-3-2-4-6-21)23(27)25-24-13-17-10-18(14-24)12-19(11-17)15-24/h2-9,17-19,26H,10-15H2,1H3,(H,25,27)
InChIKeyMMLLPLAOYOPMSI-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.49
Rot. Bonds5

About N-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide

N-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide (PubChem CID 19062748) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide
PubChem CID19062748
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC NameN-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide
SMILESCc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H28N2O3S/c1-16-9-20(7-8-22(16)26-30(28,29)21-5-3-2-4-6-21)23(27)25-24-13-17-10-18(14-24)12-19(11-17)15-24/h2-9,17-19,26H,10-15H2,1H3,(H,25,27)
InChIKeyMMLLPLAOYOPMSI-UHFFFAOYSA-N
XLogP4.49
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantyl)-3-[(2-methoxyphenyl)sulfamoyl]-4-methylbenzamide
CID 3257461
N-(1-adamantyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide
CID 24539662
4-(benzenesulfonamido)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylbenzamide
CID 19062739
4-(benzenesulfonamido)-N-[(4-fluorophenyl)methyl]-3-methylbenzamide
CID 30391889
4-(benzenesulfonamido)-N-(2-ethylsulfanylphenyl)-3-methylbenzamide
CID 46763590
4-(benzenesulfonamido)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-3-methylbenzamide
CID 92684420
N,3-dimethyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 41465640
1-(1-adamantyl)-3-(benzenesulfonyl)thiourea
CID 20571166
3-(benzenesulfonamido)-N-cyclooctyl-4-methylbenzamide
CID 19062588
3-(benzenesulfonamido)-N-cycloheptyl-4-methylbenzamide
CID 19062561
4-(benzenesulfonamido)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-methylbenzamide
CID 133188885
N-(1-adamantyl)-5-(benzylsulfamoyl)-2-methylbenzamide
CID 43008919

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide?
The IUPAC name of N-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide (CID 19062748) is N-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide.
What is the SMILES notation for N-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide?
The canonical SMILES for N-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide is Cc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide?
The InChIKey is MMLLPLAOYOPMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16-9-20(7-8-22(16)26-30(28,29)21-5-3-2-4-6-21)23(27)25-24-13-17-10-18(14-24)12-19(11-17)15-24/h2-9,17-19,26H,10-15H2,1H3,(H,25,27).
What are the key properties of N-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide?
N-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide has a molecular weight of 424.57 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-(benzenesulfonamido)-3-methylbenzamide is sourced from PubChem (CID 19062748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).