N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide

C22H22ClN5O3S — CID 30131964

IUPACN-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NNc2nc(C)cc(C)n2)c1
InChIInChI=1S/C22H22ClN5O3S/c1-4-12-28(20-11-6-5-10-19(20)23)32(30,31)18-9-7-8-17(14-18)21(29)26-27-22-24-15(2)13-16(3)25-22/h4-11,13-14H,1,12H2,2-3H3,(H,26,29)(H,24,25,27)
InChIKeyGNFPBGHTVDZENW-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.89
Rot. Bonds8

About N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide

N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 30131964) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID30131964
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC NameN-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NNc2nc(C)cc(C)n2)c1
InChIInChI=1S/C22H22ClN5O3S/c1-4-12-28(20-11-6-5-10-19(20)23)32(30,31)18-9-7-8-17(14-18)21(29)26-27-22-24-15(2)13-16(3)25-22/h4-11,13-14H,1,12H2,2-3H3,(H,26,29)(H,24,25,27)
InChIKeyGNFPBGHTVDZENW-UHFFFAOYSA-N
XLogP3.89
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(1-pyridin-4-ylethyl)benzamide
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N-(3-butoxypropyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
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methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate
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3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
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[2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide (CID 30131964) is N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NNc2nc(C)cc(C)n2)c1.
What is the InChIKey of N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is GNFPBGHTVDZENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-4-12-28(20-11-6-5-10-19(20)23)32(30,31)18-9-7-8-17(14-18)21(29)26-27-22-24-15(2)13-16(3)25-22/h4-11,13-14H,1,12H2,2-3H3,(H,26,29)(H,24,25,27).
What are the key properties of N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide?
N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 471.97 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 30131964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).