4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide

C20H21ClN2O3S — CID 69473723

IUPAC4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESCC(=Cc1ccccc1)CN(C1CCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O3S/c1-15(13-16-5-3-2-4-6-16)14-23(19-11-12-22-20(19)24)27(25,26)18-9-7-17(21)8-10-18/h2-10,13,19H,11-12,14H2,1H3,(H,22,24)
InChIKeyQCBLTOIKNPSUOY-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.32
Rot. Bonds6

About 4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide

4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide (PubChem CID 69473723) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide
PubChem CID69473723
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESCC(=Cc1ccccc1)CN(C1CCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O3S/c1-15(13-16-5-3-2-4-6-16)14-23(19-11-12-22-20(19)24)27(25,26)18-9-7-17(21)8-10-18/h2-10,13,19H,11-12,14H2,1H3,(H,22,24)
InChIKeyQCBLTOIKNPSUOY-UHFFFAOYSA-N
XLogP3.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide
CID 69472605
6-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-[(3R)-2-oxoazepan-3-yl]pyridine-3-sulfonamide
CID 91475840
4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide
CID 69475560
4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69471007
4-chloro-N-(3,7-dimethylocta-2,6-dienyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69473621
4-chloro-N-(2-oxopiperidin-3-yl)-N-(3-phenylpropyl)benzenesulfonamide
CID 18455107
N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197354
N-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide
CID 141137778
2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid
CID 69491012
4-chloro-N-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 11774708
4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69489047
4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455066

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide (CID 69473723) is 4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide is CC(=Cc1ccccc1)CN(C1CCNC1=O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is QCBLTOIKNPSUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-15(13-16-5-3-2-4-6-16)14-23(19-11-12-22-20(19)24)27(25,26)18-9-7-17(21)8-10-18/h2-10,13,19H,11-12,14H2,1H3,(H,22,24).
What are the key properties of 4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide?
4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 404.92 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methyl-3-phenylprop-2-enyl)-N-(2-oxopyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 69473723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).