[4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone

C24H30FN3O4S — CID 41302616

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1C
InChIInChI=1S/C24H30FN3O4S/c1-18-16-20(9-10-23(18)32-2)33(30,31)28-11-5-6-19(17-28)24(29)27-14-12-26(13-15-27)22-8-4-3-7-21(22)25/h3-4,7-10,16,19H,5-6,11-15,17H2,1-2H3/t19-/m0/s1
InChIKeyQSTPQLUMTLVOTC-IBGZPJMESA-N
MW475.59 g/mol
LogP2.89
Rot. Bonds5

About [4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone

[4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 41302616) has the molecular formula C24H30FN3O4S and a molecular weight of 475.59 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID41302616
Molecular FormulaC24H30FN3O4S
Molecular Weight475.59 g/mol
Exact Mass475.19
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1C
InChIInChI=1S/C24H30FN3O4S/c1-18-16-20(9-10-23(18)32-2)33(30,31)28-11-5-6-19(17-28)24(29)27-14-12-26(13-15-27)22-8-4-3-7-21(22)25/h3-4,7-10,16,19H,5-6,11-15,17H2,1-2H3/t19-/m0/s1
InChIKeyQSTPQLUMTLVOTC-IBGZPJMESA-N
XLogP2.89
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone with MolForge

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Related Compounds

[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 126396443
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26687371
[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6978140
ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 41302627
(3R)-N-(2-fluorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302559
[4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone
CID 1445943
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4214749
[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7393870
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81127690
(3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41301972

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone (CID 41302616) is [4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1C.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is QSTPQLUMTLVOTC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30FN3O4S/c1-18-16-20(9-10-23(18)32-2)33(30,31)28-11-5-6-19(17-28)24(29)27-14-12-26(13-15-27)22-8-4-3-7-21(22)25/h3-4,7-10,16,19H,5-6,11-15,17H2,1-2H3/t19-/m0/s1.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 475.59 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 41302616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).