4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid

C24H31ClO5S — CID 158243743

IUPAC4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid
SMILESCC(C)(CCS(=O)(=O)c1cccc(Cl)c1)C(=O)CC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C24H31ClO5S/c1-23(2,6-7-31(29,30)19-5-3-4-18(25)10-19)21(26)11-20-16-8-15-9-17(20)14-24(12-15,13-16)22(27)28/h3-5,10,15-17,20H,6-9,11-14H2,1-2H3,(H,27,28)
InChIKeyGFWGISJRRKMMGG-UHFFFAOYSA-N
MW467.03 g/mol
LogP5.02
Rot. Bonds8

About 4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid

4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid (PubChem CID 158243743) has the molecular formula C24H31ClO5S and a molecular weight of 467.03 g/mol. Its IUPAC name is 4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid
PubChem CID158243743
Molecular FormulaC24H31ClO5S
Molecular Weight467.03 g/mol
Exact Mass466.16
IUPAC Name4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid
SMILESCC(C)(CCS(=O)(=O)c1cccc(Cl)c1)C(=O)CC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C24H31ClO5S/c1-23(2,6-7-31(29,30)19-5-3-4-18(25)10-19)21(26)11-20-16-8-15-9-17(20)14-24(12-15,13-16)22(27)28/h3-5,10,15-17,20H,6-9,11-14H2,1-2H3,(H,27,28)
InChIKeyGFWGISJRRKMMGG-UHFFFAOYSA-N
XLogP5.02
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.03
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid
CID 172856866
4-[[2-[(3-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 71511231
4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide
CID 157469314
4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid
CID 123256079
4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide
CID 147894696
4-[[3-[(3-chlorophenyl)sulfonyl-methylamino]benzoyl]amino]adamantane-1-carboxamide
CID 118035168
4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 21099695
N-benzyl-3-(3-chlorophenyl)sulfonyl-N-methylpropanamide
CID 110409524
N-(3-chlorophenyl)-3-(3-chlorophenyl)sulfonylpropanamide
CID 110420604
4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid
CID 66628595
4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
CID 62646802
3-(3-chlorophenyl)sulfonylpropan-1-amine
CID 28753143

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid?
The IUPAC name of 4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid (CID 158243743) is 4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid is CC(C)(CCS(=O)(=O)c1cccc(Cl)c1)C(=O)CC1C2CC3CC1CC(C(=O)O)(C3)C2.
What is the InChIKey of 4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid?
The InChIKey is GFWGISJRRKMMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClO5S/c1-23(2,6-7-31(29,30)19-5-3-4-18(25)10-19)21(26)11-20-16-8-15-9-17(20)14-24(12-15,13-16)22(27)28/h3-5,10,15-17,20H,6-9,11-14H2,1-2H3,(H,27,28).
What are the key properties of 4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid?
4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid has a molecular weight of 467.03 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid is sourced from PubChem (CID 158243743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).