(3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide

C21H28ClN3O3S — CID 89358160

IUPAC(3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)nc2)C1
InChIInChI=1S/C21H28ClN3O3S/c22-19-4-3-18(11-23-19)29(27,28)25-5-1-2-15(12-25)21(26)24-20-16-7-13-6-14(9-16)10-17(20)8-13/h3-4,11,13-17,20H,1-2,5-10,12H2,(H,24,26)/t13?,14?,15-,16?,17?,20?/m0/s1
InChIKeyDJOGDSWCEZBNCR-VEYWMJLUSA-N
MW437.99 g/mol
LogP3.08
Rot. Bonds4

About (3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide

(3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide (PubChem CID 89358160) has the molecular formula C21H28ClN3O3S and a molecular weight of 437.99 g/mol. Its IUPAC name is (3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide
PubChem CID89358160
Molecular FormulaC21H28ClN3O3S
Molecular Weight437.99 g/mol
Exact Mass437.15
IUPAC Name(3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)nc2)C1
InChIInChI=1S/C21H28ClN3O3S/c22-19-4-3-18(11-23-19)29(27,28)25-5-1-2-15(12-25)21(26)24-20-16-7-13-6-14(9-16)10-17(20)8-13/h3-4,11,13-17,20H,1-2,5-10,12H2,(H,24,26)/t13?,14?,15-,16?,17?,20?/m0/s1
InChIKeyDJOGDSWCEZBNCR-VEYWMJLUSA-N
XLogP3.08
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-3-yl]methanol
CID 43590367
(3R)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidine-3-carboxamide;methane
CID 163464809
(3R)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100672958
methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate
CID 62706978
1-(4-chlorophenyl)sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 43042605
(3S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 124765426
(3S)-1-(3,5-dichlorophenyl)sulfonyl-N-(3-hydroxycyclohexyl)piperidine-3-carboxamide
CID 11618939
(3R)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 124765425
1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 47140984
(3S)-N-cycloheptyl-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9268767
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
(3R)-1-(4-bromophenyl)sulfonyl-N-cyclopropylpiperidine-3-carboxamide
CID 41302436

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide (CID 89358160) is (3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide is O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)nc2)C1.
What is the InChIKey of (3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is DJOGDSWCEZBNCR-VEYWMJLUSA-N. The full InChI is InChI=1S/C21H28ClN3O3S/c22-19-4-3-18(11-23-19)29(27,28)25-5-1-2-15(12-25)21(26)24-20-16-7-13-6-14(9-16)10-17(20)8-13/h3-4,11,13-17,20H,1-2,5-10,12H2,(H,24,26)/t13?,14?,15-,16?,17?,20?/m0/s1.
What are the key properties of (3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide?
(3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 437.99 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-adamantyl)-1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 89358160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).