N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide

C23H30ClN3O4S — CID 4272952

IUPACN-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H30ClN3O4S/c24-19-1-3-20(4-2-19)32(30,31)27-7-5-26(6-8-27)21(28)15-25-22(29)23-12-16-9-17(13-23)11-18(10-16)14-23/h1-4,16-18H,5-15H2,(H,25,29)
InChIKeyJNUCNYGGSKUZLD-UHFFFAOYSA-N
MW480.03 g/mol
LogP2.51
Rot. Bonds5

About N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide

N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 4272952) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID4272952
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC NameN-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H30ClN3O4S/c24-19-1-3-20(4-2-19)32(30,31)27-7-5-26(6-8-27)21(28)15-25-22(29)23-12-16-9-17(13-23)11-18(10-16)14-23/h1-4,16-18H,5-15H2,(H,25,29)
InChIKeyJNUCNYGGSKUZLD-UHFFFAOYSA-N
XLogP2.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide
CID 27508752
N-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide
CID 3278444
1-adamantyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26063053
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
N-[3-oxo-3-[(4-piperidin-1-ylsulfonylphenyl)methylamino]propyl]adamantane-1-carboxamide
CID 55381458
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]adamantane-1-carboxamide
CID 7964496
N-[2-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 32772042
4-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55771420
2-(1-adamantyl)-N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-hydroxyacetamide
CID 24822202
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(1-thiophen-2-ylethylamino)ethanone
CID 112769582
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]adamantane-1-carboxamide
CID 29195731
2-(1-adamantyl)-N-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]acetamide
CID 27800102

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide (CID 4272952) is N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide is O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is JNUCNYGGSKUZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c24-19-1-3-20(4-2-19)32(30,31)27-7-5-26(6-8-27)21(28)15-25-22(29)23-12-16-9-17(13-23)11-18(10-16)14-23/h1-4,16-18H,5-15H2,(H,25,29).
What are the key properties of N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide?
N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 480.03 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 4272952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).