(1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate

C21H27ClN2O5S2 — CID 90840785

IUPAC(1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate
SMILESNC(=O)C12CC3CC(CC(C3)C1OC(=O)C1CCN(S(=O)(=O)c3ccc(Cl)s3)CC1)C2
InChIInChI=1S/C21H27ClN2O5S2/c22-16-1-2-17(30-16)31(27,28)24-5-3-14(4-6-24)19(25)29-18-15-8-12-7-13(9-15)11-21(18,10-12)20(23)26/h1-2,12-15,18H,3-11H2,(H2,23,26)
InChIKeyOMAJTQIDOSNQGV-UHFFFAOYSA-N
MW487.04 g/mol
LogP3.03
Rot. Bonds5

About (1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate

(1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate (PubChem CID 90840785) has the molecular formula C21H27ClN2O5S2 and a molecular weight of 487.04 g/mol. Its IUPAC name is (1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate
PubChem CID90840785
Molecular FormulaC21H27ClN2O5S2
Molecular Weight487.04 g/mol
Exact Mass486.10
IUPAC Name(1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate
SMILESNC(=O)C12CC3CC(CC(C3)C1OC(=O)C1CCN(S(=O)(=O)c3ccc(Cl)s3)CC1)C2
InChIInChI=1S/C21H27ClN2O5S2/c22-16-1-2-17(30-16)31(27,28)24-5-3-14(4-6-24)19(25)29-18-15-8-12-7-13(9-15)11-21(18,10-12)20(23)26/h1-2,12-15,18H,3-11H2,(H2,23,26)
InChIKeyOMAJTQIDOSNQGV-UHFFFAOYSA-N
XLogP3.03
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.04
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 18078359
1-(5-chlorothiophen-2-yl)sulfonyl-N'-hydroxypiperidine-4-carboximidamide
CID 77039217
1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]ethanone
CID 63846418
1-(5-chlorothiophen-2-yl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 113002500
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 31137350
[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797097
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 62215968
1-(5-chlorothiophen-2-yl)sulfonyl-4-(fluoromethyl)piperidine
CID 155976722
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-cyclopentylethanone
CID 7972513
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119685119
N-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 16803661

Frequently Asked Questions

What is the IUPAC name of (1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate (CID 90840785) is (1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate is NC(=O)C12CC3CC(CC(C3)C1OC(=O)C1CCN(S(=O)(=O)c3ccc(Cl)s3)CC1)C2.
What is the InChIKey of (1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate?
The InChIKey is OMAJTQIDOSNQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O5S2/c22-16-1-2-17(30-16)31(27,28)24-5-3-14(4-6-24)19(25)29-18-15-8-12-7-13(9-15)11-21(18,10-12)20(23)26/h1-2,12-15,18H,3-11H2,(H2,23,26).
What are the key properties of (1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate?
(1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate has a molecular weight of 487.04 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoyl-2-adamantyl) 1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 90840785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).