[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C23H27ClFN3O4S — CID 126396443

IUPAC[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1Cl
InChIInChI=1S/C23H27ClFN3O4S/c1-32-22-9-8-18(15-19(22)24)33(30,31)28-10-4-5-17(16-28)23(29)27-13-11-26(12-14-27)21-7-3-2-6-20(21)25/h2-3,6-9,15,17H,4-5,10-14,16H2,1H3/t17-/m0/s1
InChIKeyPCSRZHHMZRNUKF-KRWDZBQOSA-N
MW496.00 g/mol
LogP3.24
Rot. Bonds5

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

[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 126396443) has the molecular formula C23H27ClFN3O4S and a molecular weight of 496.00 g/mol. Its IUPAC name is [(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID126396443
Molecular FormulaC23H27ClFN3O4S
Molecular Weight496.00 g/mol
Exact Mass495.14
IUPAC Name[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1Cl
InChIInChI=1S/C23H27ClFN3O4S/c1-32-22-9-8-18(15-19(22)24)33(30,31)28-10-4-5-17(16-28)23(29)27-13-11-26(12-14-27)21-7-3-2-6-20(21)25/h2-3,6-9,15,17H,4-5,10-14,16H2,1H3/t17-/m0/s1
InChIKeyPCSRZHHMZRNUKF-KRWDZBQOSA-N
XLogP3.24
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.00
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302616
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
[(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
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 126392197
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26687371
1-[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide
CID 126397233
[4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone
CID 1445943
[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
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 1457022
(3R)-N-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302674

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 126396443) is [(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1Cl.
What is the InChIKey of [(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is PCSRZHHMZRNUKF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27ClFN3O4S/c1-32-22-9-8-18(15-19(22)24)33(30,31)28-10-4-5-17(16-28)23(29)27-13-11-26(12-14-27)21-7-3-2-6-20(21)25/h2-3,6-9,15,17H,4-5,10-14,16H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 496.00 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 126396443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).