3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide

C22H27ClN2O4S — CID 30143189

IUPAC3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C)CC2)cc1Cl
InChIInChI=1S/C22H27ClN2O4S/c1-16-10-12-25(13-11-16)22(26)20(14-17-6-4-3-5-7-17)24-30(27,28)18-8-9-21(29-2)19(23)15-18/h3-9,15-16,20,24H,10-14H2,1-2H3/t20-/m0/s1
InChIKeyJPRYXXDCBJMLJT-FQEVSTJZSA-N
MW450.99 g/mol
LogP3.50
Rot. Bonds7

About 3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide

3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide (PubChem CID 30143189) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
PubChem CID30143189
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Name3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C)CC2)cc1Cl
InChIInChI=1S/C22H27ClN2O4S/c1-16-10-12-25(13-11-16)22(26)20(14-17-6-4-3-5-7-17)24-30(27,28)18-8-9-21(29-2)19(23)15-18/h3-9,15-16,20,24H,10-14H2,1-2H3/t20-/m0/s1
InChIKeyJPRYXXDCBJMLJT-FQEVSTJZSA-N
XLogP3.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-methoxy-N-[1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 43888960
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 30143159
3-chloro-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzenesulfonamide
CID 94862850
3-chloro-N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzenesulfonamide
CID 94862849
3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 94862869
1-[(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
CID 30143781
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870877
4-methoxy-3-methyl-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 30143745
(2R)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860936
(2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538888
4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43889062
4-methoxy-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 30143818

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide (CID 30143189) is 3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C)CC2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The InChIKey is JPRYXXDCBJMLJT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-16-10-12-25(13-11-16)22(26)20(14-17-6-4-3-5-7-17)24-30(27,28)18-8-9-21(29-2)19(23)15-18/h3-9,15-16,20,24H,10-14H2,1-2H3/t20-/m0/s1.
What are the key properties of 3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide has a molecular weight of 450.99 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 30143189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).