[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone

C23H29ClN4O3S — CID 35605639

IUPAC[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cccc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4cccnc4Cl)CC3)CC2)c1
InChIInChI=1S/C23H29ClN4O3S/c1-18-4-2-5-19(16-18)17-26-12-14-27(15-13-26)23(29)20-7-10-28(11-8-20)32(30,31)21-6-3-9-25-22(21)24/h2-6,9,16,20H,7-8,10-15,17H2,1H3
InChIKeyHKEKULQEVFQBIF-UHFFFAOYSA-N
MW477.03 g/mol
LogP2.79
Rot. Bonds5

About [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone

[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 35605639) has the molecular formula C23H29ClN4O3S and a molecular weight of 477.03 g/mol. Its IUPAC name is [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID35605639
Molecular FormulaC23H29ClN4O3S
Molecular Weight477.03 g/mol
Exact Mass476.16
IUPAC Name[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cccc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4cccnc4Cl)CC3)CC2)c1
InChIInChI=1S/C23H29ClN4O3S/c1-18-4-2-5-19(16-18)17-26-12-14-27(15-13-26)23(29)20-7-10-28(11-8-20)32(30,31)21-6-3-9-25-22(21)24/h2-6,9,16,20H,7-8,10-15,17H2,1H3
InChIKeyHKEKULQEVFQBIF-UHFFFAOYSA-N
XLogP2.79
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31374086
[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 51331040
[1-[(3-methylphenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 25249252
(1-benzylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46774180
[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
CID 30885823
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 31304480
[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291254
[(1R)-cyclohex-3-en-1-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 51970274
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951631
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 31370396
1-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 20754491
[1-(furan-3-carbonyl)piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 35705960

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone (CID 35605639) is [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1cccc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4cccnc4Cl)CC3)CC2)c1.
What is the InChIKey of [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is HKEKULQEVFQBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3S/c1-18-4-2-5-19(16-18)17-26-12-14-27(15-13-26)23(29)20-7-10-28(11-8-20)32(30,31)21-6-3-9-25-22(21)24/h2-6,9,16,20H,7-8,10-15,17H2,1H3.
What are the key properties of [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 477.03 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 35605639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).