1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide

C16H20Cl2N2O3S — CID 91943379

IUPAC1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide
SMILESCC(C)NS(=O)(=O)C1CCN(C(=O)C=Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C16H20Cl2N2O3S/c1-11(2)19-24(22,23)12-8-9-20(10-12)16(21)7-6-13-14(17)4-3-5-15(13)18/h3-7,11-12,19H,8-10H2,1-2H3
InChIKeyORFKUBFYPLKMKF-UHFFFAOYSA-N
MW391.32 g/mol
LogP2.94
Rot. Bonds5

About 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide

1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide (PubChem CID 91943379) has the molecular formula C16H20Cl2N2O3S and a molecular weight of 391.32 g/mol. Its IUPAC name is 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide
PubChem CID91943379
Molecular FormulaC16H20Cl2N2O3S
Molecular Weight391.32 g/mol
Exact Mass390.06
IUPAC Name1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide
SMILESCC(C)NS(=O)(=O)C1CCN(C(=O)C=Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C16H20Cl2N2O3S/c1-11(2)19-24(22,23)12-8-9-20(10-12)16(21)7-6-13-14(17)4-3-5-15(13)18/h3-7,11-12,19H,8-10H2,1-2H3
InChIKeyORFKUBFYPLKMKF-UHFFFAOYSA-N
XLogP2.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028351
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779450
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034589
(E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 41309388
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 25478855
(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164954
(Z)-3-(2,6-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 2169518
2,6-dichloro-N-[1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 90586861
(Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one
CID 92531585
(E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775080
1-(5-ethyl-2-hydroxybenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide
CID 154835571
3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 126793281

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide?
The IUPAC name of 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide (CID 91943379) is 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide?
The canonical SMILES for 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide is CC(C)NS(=O)(=O)C1CCN(C(=O)C=Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide?
The InChIKey is ORFKUBFYPLKMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3S/c1-11(2)19-24(22,23)12-8-9-20(10-12)16(21)7-6-13-14(17)4-3-5-15(13)18/h3-7,11-12,19H,8-10H2,1-2H3.
What are the key properties of 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide?
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide has a molecular weight of 391.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N-propan-2-ylpyrrolidine-3-sulfonamide is sourced from PubChem (CID 91943379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).