3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide

C22H20Cl2N2O3S2 — CID 39735531

IUPAC3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(Cl)s2)c1
InChIInChI=1S/C22H20Cl2N2O3S2/c1-3-13-26(20-10-5-4-9-19(20)23)31(28,29)18-8-6-7-16(14-18)22(27)25(2)15-17-11-12-21(24)30-17/h3-12,14H,1,13,15H2,2H3
InChIKeyXWGSYPNGMNEGIS-UHFFFAOYSA-N
MW495.45 g/mol
LogP5.71
Rot. Bonds8

About 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide

3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide (PubChem CID 39735531) has the molecular formula C22H20Cl2N2O3S2 and a molecular weight of 495.45 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
PubChem CID39735531
Molecular FormulaC22H20Cl2N2O3S2
Molecular Weight495.45 g/mol
Exact Mass494.03
IUPAC Name3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(Cl)s2)c1
InChIInChI=1S/C22H20Cl2N2O3S2/c1-3-13-26(20-10-5-4-9-19(20)23)31(28,29)18-8-6-7-16(14-18)22(27)25(2)15-17-11-12-21(24)30-17/h3-12,14H,1,13,15H2,2H3
InChIKeyXWGSYPNGMNEGIS-UHFFFAOYSA-N
XLogP5.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(prop-2-enylsulfamoyl)benzamide
CID 39735471
N-[(5-chlorothiophen-2-yl)methyl]-3-[methoxy(methyl)sulfamoyl]-N-methylbenzamide
CID 9375200
N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide
CID 51177453
[2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2419101
N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 60646136
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide
CID 71910625
N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 86878865
N-(3-butoxypropyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 43002903
N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
CID 30131964
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 2496817
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 54906056
(4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2409931

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide?
The IUPAC name of 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide (CID 39735531) is 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide is C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(Cl)s2)c1.
What is the InChIKey of 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide?
The InChIKey is XWGSYPNGMNEGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3S2/c1-3-13-26(20-10-5-4-9-19(20)23)31(28,29)18-8-6-7-16(14-18)22(27)25(2)15-17-11-12-21(24)30-17/h3-12,14H,1,13,15H2,2H3.
What are the key properties of 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide?
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide has a molecular weight of 495.45 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 39735531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).