(3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine

C20H22ClNO2S — CID 51033124

IUPAC(3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine
SMILESCc1ccc(S(=O)(=O)N2C[C@H](Cl)C[C@H](/C=C/c3ccccc3)C2)cc1
InChIInChI=1S/C20H22ClNO2S/c1-16-7-11-20(12-8-16)25(23,24)22-14-18(13-19(21)15-22)10-9-17-5-3-2-4-6-17/h2-12,18-19H,13-15H2,1H3/b10-9+/t18-,19+/m0/s1
InChIKeyKXXKSLVYFPHCAV-NDUHVBCRSA-N
MW375.92 g/mol
LogP4.33
Rot. Bonds4

About (3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine

(3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine (PubChem CID 51033124) has the molecular formula C20H22ClNO2S and a molecular weight of 375.92 g/mol. Its IUPAC name is (3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine.

Molecular Properties

Compound Name(3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine
PubChem CID51033124
Molecular FormulaC20H22ClNO2S
Molecular Weight375.92 g/mol
Exact Mass375.11
IUPAC Name(3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine
SMILESCc1ccc(S(=O)(=O)N2C[C@H](Cl)C[C@H](/C=C/c3ccccc3)C2)cc1
InChIInChI=1S/C20H22ClNO2S/c1-16-7-11-20(12-8-16)25(23,24)22-14-18(13-19(21)15-22)10-9-17-5-3-2-4-6-17/h2-12,18-19H,13-15H2,1H3/b10-9+/t18-,19+/m0/s1
InChIKeyKXXKSLVYFPHCAV-NDUHVBCRSA-N
XLogP4.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.92
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
(E,1S)-1-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylprop-2-en-1-ol
CID 166441486
2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 175950133
(2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 170172684
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole
CID 134926258
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]piperidine
CID 102436377
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
5-(benzenesulfonyl)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine
CID 102187809
4-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]morpholine
CID 162411653

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine?
The IUPAC name of (3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine (CID 51033124) is (3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine.
What is the SMILES notation for (3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine?
The canonical SMILES for (3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine is Cc1ccc(S(=O)(=O)N2C[C@H](Cl)C[C@H](/C=C/c3ccccc3)C2)cc1.
What is the InChIKey of (3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine?
The InChIKey is KXXKSLVYFPHCAV-NDUHVBCRSA-N. The full InChI is InChI=1S/C20H22ClNO2S/c1-16-7-11-20(12-8-16)25(23,24)22-14-18(13-19(21)15-22)10-9-17-5-3-2-4-6-17/h2-12,18-19H,13-15H2,1H3/b10-9+/t18-,19+/m0/s1.
What are the key properties of (3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine?
(3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine has a molecular weight of 375.92 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine is sourced from PubChem (CID 51033124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).