[(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone

C24H31ClN2O3S — CID 98443047

IUPAC[(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C24H31ClN2O3S/c25-24-14-17-10-18(15-24)13-23(12-17,16-24)22(28)26-6-8-27(9-7-26)31(29,30)21-5-4-19-2-1-3-20(19)11-21/h4-5,11,17-18H,1-3,6-10,12-16H2/t17-,18-,23?,24?/m1/s1
InChIKeyPJKAXXALRINALL-RDNZODCXSA-N
MW463.04 g/mol
LogP3.59
Rot. Bonds3

About [(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone

[(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone (PubChem CID 98443047) has the molecular formula C24H31ClN2O3S and a molecular weight of 463.04 g/mol. Its IUPAC name is [(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
PubChem CID98443047
Molecular FormulaC24H31ClN2O3S
Molecular Weight463.04 g/mol
Exact Mass462.17
IUPAC Name[(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C24H31ClN2O3S/c25-24-14-17-10-18(15-24)13-23(12-17,16-24)22(28)26-6-8-27(9-7-26)31(29,30)21-5-4-19-2-1-3-20(19)11-21/h4-5,11,17-18H,1-3,6-10,12-16H2/t17-,18-,23?,24?/m1/s1
InChIKeyPJKAXXALRINALL-RDNZODCXSA-N
XLogP3.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.04
LogP ≤ 53.59
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-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 98298934
azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone
CID 98460118
cyclobutyl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 8641227
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119270351
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-morpholin-3-ylmethanone;hydrochloride
CID 119687775
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 17407991
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181
3-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119270347
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-pyrrolidin-3-ylmethanone
CID 119687808

Frequently Asked Questions

What is the IUPAC name of [(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of [(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone (CID 98443047) is [(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for [(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone is O=C(N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of [(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is PJKAXXALRINALL-RDNZODCXSA-N. The full InChI is InChI=1S/C24H31ClN2O3S/c25-24-14-17-10-18(15-24)13-23(12-17,16-24)22(28)26-6-8-27(9-7-26)31(29,30)21-5-4-19-2-1-3-20(19)11-21/h4-5,11,17-18H,1-3,6-10,12-16H2/t17-,18-,23?,24?/m1/s1.
What are the key properties of [(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone?
[(5R,7R)-3-chloro-1-adamantyl]-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 463.04 g/mol, XLogP of 3.59, 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-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 98443047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).