N-[4-(1-adamantyl)phenyl]-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide

C31H33ClN2O3S — CID 4285874

IUPACN-[4-(1-adamantyl)phenyl]-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C31H33ClN2O3S/c1-2-34(26-6-4-3-5-7-26)38(36,37)27-12-13-29(32)28(17-27)30(35)33-25-10-8-24(9-11-25)31-18-21-14-22(19-31)16-23(15-21)20-31/h3-13,17,21-23H,2,14-16,18-20H2,1H3,(H,33,35)
InChIKeyVGFNRGYKXUTJBO-UHFFFAOYSA-N
MW549.14 g/mol
LogP7.28
Rot. Bonds7

About N-[4-(1-adamantyl)phenyl]-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide

N-[4-(1-adamantyl)phenyl]-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide (PubChem CID 4285874) has the molecular formula C31H33ClN2O3S and a molecular weight of 549.14 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide
PubChem CID4285874
Molecular FormulaC31H33ClN2O3S
Molecular Weight549.14 g/mol
Exact Mass548.19
IUPAC NameN-[4-(1-adamantyl)phenyl]-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C31H33ClN2O3S/c1-2-34(26-6-4-3-5-7-26)38(36,37)27-12-13-29(32)28(17-27)30(35)33-25-10-8-24(9-11-25)31-18-21-14-22(19-31)16-23(15-21)20-31/h3-13,17,21-23H,2,14-16,18-20H2,1H3,(H,33,35)
InChIKeyVGFNRGYKXUTJBO-UHFFFAOYSA-N
XLogP7.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.14
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetylphenyl)-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide
CID 134059345
2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(2,4,6-trichlorophenyl)benzamide
CID 2344205
2-chloro-N-[(1S)-1-cyclopropylethyl]-5-[ethyl(phenyl)sulfamoyl]benzamide
CID 8855582
2-chloro-N-[(1R)-1-cyclopropylethyl]-5-[ethyl(phenyl)sulfamoyl]benzamide
CID 8855589
2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(2-methylpropyl)benzamide
CID 7959591
2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-pentan-3-ylbenzamide
CID 7962770
N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033402
N-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 126031363
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553
N-[4-(1-adamantyl)phenyl]-2-[benzenesulfonyl(methyl)amino]acetamide
CID 100698136
N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126035524
2-chloro-N-(2-cyclopentylpyrazol-3-yl)-5-[ethyl(phenyl)sulfamoyl]benzamide
CID 4798681

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide (CID 4285874) is N-[4-(1-adamantyl)phenyl]-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide?
The InChIKey is VGFNRGYKXUTJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O3S/c1-2-34(26-6-4-3-5-7-26)38(36,37)27-12-13-29(32)28(17-27)30(35)33-25-10-8-24(9-11-25)31-18-21-14-22(19-31)16-23(15-21)20-31/h3-13,17,21-23H,2,14-16,18-20H2,1H3,(H,33,35).
What are the key properties of N-[4-(1-adamantyl)phenyl]-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide?
N-[4-(1-adamantyl)phenyl]-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide has a molecular weight of 549.14 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-2-chloro-5-[ethyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 4285874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).