[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

C25H29ClN2O5S — CID 26888500

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C25H29ClN2O5S/c1-4-12-28(23-11-6-5-10-22(23)26)34(31,32)21-9-7-8-20(14-21)25(30)33-17-24(29)27-15-18(2)13-19(3)16-27/h4-11,14,18-19H,1,12-13,15-17H2,2-3H3/t18-,19-/m0/s1
InChIKeyHXSUHHADHSACNJ-OALUTQOASA-N
MW505.04 g/mol
LogP4.38
Rot. Bonds8

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 26888500) has the molecular formula C25H29ClN2O5S and a molecular weight of 505.04 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID26888500
Molecular FormulaC25H29ClN2O5S
Molecular Weight505.04 g/mol
Exact Mass504.15
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C25H29ClN2O5S/c1-4-12-28(23-11-6-5-10-22(23)26)34(31,32)21-9-7-8-20(14-21)25(30)33-17-24(29)27-15-18(2)13-19(3)16-27/h4-11,14,18-19H,1,12-13,15-17H2,2-3H3/t18-,19-/m0/s1
InChIKeyHXSUHHADHSACNJ-OALUTQOASA-N
XLogP4.38
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.04
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 86878865
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960735
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 16530659
[2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2419101
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 4803894
N-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]piperidin-4-yl]methyl]acetamide
CID 55781310
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 42984639
methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate
CID 35836079
(4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2409931
N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 38376348
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 25425875
(2-oxo-2-pyrrolidin-1-ylethyl) 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 18073914

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (CID 26888500) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)c1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is HXSUHHADHSACNJ-OALUTQOASA-N. The full InChI is InChI=1S/C25H29ClN2O5S/c1-4-12-28(23-11-6-5-10-22(23)26)34(31,32)21-9-7-8-20(14-21)25(30)33-17-24(29)27-15-18(2)13-19(3)16-27/h4-11,14,18-19H,1,12-13,15-17H2,2-3H3/t18-,19-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 505.04 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 26888500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).