[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C24H30ClN3O5S — CID 126392197

IUPAC[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)c(Cl)c4)C3)CC2)cc1
InChIInChI=1S/C24H30ClN3O5S/c1-32-20-7-5-19(6-8-20)26-12-14-27(15-13-26)24(29)18-4-3-11-28(17-18)34(30,31)21-9-10-23(33-2)22(25)16-21/h5-10,16,18H,3-4,11-15,17H2,1-2H3/t18-/m1/s1
InChIKeyAUWTVFNOXOKRKK-GOSISDBHSA-N
MW508.04 g/mol
LogP3.11
Rot. Bonds6

About [(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 126392197) has the molecular formula C24H30ClN3O5S and a molecular weight of 508.04 g/mol. Its IUPAC name is [(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID126392197
Molecular FormulaC24H30ClN3O5S
Molecular Weight508.04 g/mol
Exact Mass507.16
IUPAC Name[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)c(Cl)c4)C3)CC2)cc1
InChIInChI=1S/C24H30ClN3O5S/c1-32-20-7-5-19(6-8-20)26-12-14-27(15-13-26)24(29)18-4-3-11-28(17-18)34(30,31)21-9-10-23(33-2)22(25)16-21/h5-10,16,18H,3-4,11-15,17H2,1-2H3/t18-/m1/s1
InChIKeyAUWTVFNOXOKRKK-GOSISDBHSA-N
XLogP3.11
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.04
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 7368559
[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 2983595
1-[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide
CID 126397233
[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 126396443
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 1081686
[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797098
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 92679537
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 92802348

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 126392197) is [(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)c(Cl)c4)C3)CC2)cc1.
What is the InChIKey of [(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is AUWTVFNOXOKRKK-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30ClN3O5S/c1-32-20-7-5-19(6-8-20)26-12-14-27(15-13-26)24(29)18-4-3-11-28(17-18)34(30,31)21-9-10-23(33-2)22(25)16-21/h5-10,16,18H,3-4,11-15,17H2,1-2H3/t18-/m1/s1.
What are the key properties of [(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 508.04 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 126392197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).