[(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

C22H29ClN2O3S — CID 98298934

IUPAC[(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)CC2)cc1
InChIInChI=1S/C22H29ClN2O3S/c1-16-2-4-19(5-3-16)29(27,28)25-8-6-24(7-9-25)20(26)21-11-17-10-18(12-21)14-22(23,13-17)15-21/h2-5,17-18H,6-15H2,1H3/t17-,18-,21?,22?/m1/s1
InChIKeyPPDQKLIZBYBXRU-NFAVZRQZSA-N
MW437.01 g/mol
LogP3.41
Rot. Bonds3

About [(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

[(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 98298934) has the molecular formula C22H29ClN2O3S and a molecular weight of 437.01 g/mol. Its IUPAC name is [(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID98298934
Molecular FormulaC22H29ClN2O3S
Molecular Weight437.01 g/mol
Exact Mass436.16
IUPAC Name[(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)CC2)cc1
InChIInChI=1S/C22H29ClN2O3S/c1-16-2-4-19(5-3-16)29(27,28)25-8-6-24(7-9-25)20(26)21-11-17-10-18(12-21)14-22(23,13-17)15-21/h2-5,17-18H,6-15H2,1H3/t17-,18-,21?,22?/m1/s1
InChIKeyPPDQKLIZBYBXRU-NFAVZRQZSA-N
XLogP3.41
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 98443047
1-adamantyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26063053
azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone
CID 98460118
2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46532239
(3-chloro-1-adamantyl)-morpholin-4-ylmethanone
CID 2836077
N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide
CID 27508752
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365770
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 22202118
N-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide
CID 98215004
(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide
CID 7916897

Frequently Asked Questions

What is the IUPAC name of [(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 98298934) is [(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)CC2)cc1.
What is the InChIKey of [(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is PPDQKLIZBYBXRU-NFAVZRQZSA-N. The full InChI is InChI=1S/C22H29ClN2O3S/c1-16-2-4-19(5-3-16)29(27,28)25-8-6-24(7-9-25)20(26)21-11-17-10-18(12-21)14-22(23,13-17)15-21/h2-5,17-18H,6-15H2,1H3/t17-,18-,21?,22?/m1/s1.
What are the key properties of [(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
[(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 437.01 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 98298934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).