4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide

C21H23ClN2O3S — CID 69472605

IUPAC4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide
SMILESC/C(=C\c1ccccc1)CN([C@@H]1CCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O3S/c1-16(14-17-6-3-2-4-7-17)15-24(20-8-5-13-23-21(20)25)28(26,27)19-11-9-18(22)10-12-19/h2-4,6-7,9-12,14,20H,5,8,13,15H2,1H3,(H,23,25)/b16-14+/t20-/m1/s1
InChIKeyUMRMSXWIVWZUQX-KETLNSEPSA-N
MW418.95 g/mol
LogP3.71
Rot. Bonds6

About 4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide

4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide (PubChem CID 69472605) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide
PubChem CID69472605
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide
SMILESC/C(=C\c1ccccc1)CN([C@@H]1CCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O3S/c1-16(14-17-6-3-2-4-7-17)15-24(20-8-5-13-23-21(20)25)28(26,27)19-11-9-18(22)10-12-19/h2-4,6-7,9-12,14,20H,5,8,13,15H2,1H3,(H,23,25)/b16-14+/t20-/m1/s1
InChIKeyUMRMSXWIVWZUQX-KETLNSEPSA-N
XLogP3.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide (CID 69472605) is 4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide is C/C(=C\c1ccccc1)CN([C@@H]1CCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide?
The InChIKey is UMRMSXWIVWZUQX-KETLNSEPSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-16(14-17-6-3-2-4-7-17)15-24(20-8-5-13-23-21(20)25)28(26,27)19-11-9-18(22)10-12-19/h2-4,6-7,9-12,14,20H,5,8,13,15H2,1H3,(H,23,25)/b16-14+/t20-/m1/s1.
What are the key properties of 4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide?
4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide has a molecular weight of 418.95 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 69472605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).