N-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide

C22H20ClN3O6S — CID 39731277

IUPACN-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)NCCc2cccc(Cl)c2)c1
InChIInChI=1S/C22H20ClN3O6S/c1-32-21-9-8-18(26(28)29)14-20(21)25-33(30,31)19-7-3-5-16(13-19)22(27)24-11-10-15-4-2-6-17(23)12-15/h2-9,12-14,25H,10-11H2,1H3,(H,24,27)
InChIKeyMWCUINUXPSBGRZ-UHFFFAOYSA-N
MW489.94 g/mol
LogP4.03
Rot. Bonds9

About N-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide

N-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide (PubChem CID 39731277) has the molecular formula C22H20ClN3O6S and a molecular weight of 489.94 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
PubChem CID39731277
Molecular FormulaC22H20ClN3O6S
Molecular Weight489.94 g/mol
Exact Mass489.08
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)NCCc2cccc(Cl)c2)c1
InChIInChI=1S/C22H20ClN3O6S/c1-32-21-9-8-18(26(28)29)14-20(21)25-33(30,31)19-7-3-5-16(13-19)22(27)24-11-10-15-4-2-6-17(23)12-15/h2-9,12-14,25H,10-11H2,1H3,(H,24,27)
InChIKeyMWCUINUXPSBGRZ-UHFFFAOYSA-N
XLogP4.03
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexylmethyl)-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 2687868
N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 27838571
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 166387283
N-(3,5-dimethylphenyl)-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 26696362
3-[(2-chlorophenyl)sulfamoyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 32735630
N-[2-(3-chlorophenyl)ethyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 31251417
4-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 43017529
3-[(2,5-dimethoxyphenyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
CID 109063687
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 46652166
(1-amino-1-oxopropan-2-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
CID 4853346
3-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 4965232

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide (CID 39731277) is N-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide is COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)NCCc2cccc(Cl)c2)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide?
The InChIKey is MWCUINUXPSBGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O6S/c1-32-21-9-8-18(26(28)29)14-20(21)25-33(30,31)19-7-3-5-16(13-19)22(27)24-11-10-15-4-2-6-17(23)12-15/h2-9,12-14,25H,10-11H2,1H3,(H,24,27).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide?
N-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide has a molecular weight of 489.94 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide is sourced from PubChem (CID 39731277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).