N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide

C21H23ClN2O3S — CID 86878865

IUPACN-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N2CCC(C)C2)c1
InChIInChI=1S/C21H23ClN2O3S/c1-3-12-24(20-10-5-4-9-19(20)22)28(26,27)18-8-6-7-17(14-18)21(25)23-13-11-16(2)15-23/h3-10,14,16H,1,11-13,15H2,2H3
InChIKeyUEXVIYKAGMOKMR-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.20
Rot. Bonds6

About N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide

N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide (PubChem CID 86878865) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
PubChem CID86878865
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC NameN-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N2CCC(C)C2)c1
InChIInChI=1S/C21H23ClN2O3S/c1-3-12-24(20-10-5-4-9-19(20)22)28(26,27)18-8-6-7-17(14-18)21(25)23-13-11-16(2)15-23/h3-10,14,16H,1,11-13,15H2,2H3
InChIKeyUEXVIYKAGMOKMR-UHFFFAOYSA-N
XLogP4.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]piperidin-4-yl]methyl]acetamide
CID 55781310
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 26888500
N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 38376348
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide
CID 71910625
3-(4-methylpiperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 46652326
N-(3-butoxypropyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 43002903
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)benzamide
CID 55601956
tert-butyl N-[1-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]-5,5-dimethylpiperidin-3-yl]amino]-1-oxopent-4-en-2-yl]carbamate
CID 139015708
N-benzyl-N-(2-chlorophenyl)-3-(4-oxopiperidine-1-carbonyl)benzenesulfonamide
CID 17438653
N,N-dimethyl-2-[4-[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]piperazin-1-yl]acetamide
CID 43020036
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 39735531
N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
CID 30131964

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide (CID 86878865) is N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N2CCC(C)C2)c1.
What is the InChIKey of N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide?
The InChIKey is UEXVIYKAGMOKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-3-12-24(20-10-5-4-9-19(20)22)28(26,27)18-8-6-7-17(14-18)21(25)23-13-11-16(2)15-23/h3-10,14,16H,1,11-13,15H2,2H3.
What are the key properties of N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide?
N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide has a molecular weight of 418.95 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 86878865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).