3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide

C22H21ClN4O5S — CID 26420445

IUPAC3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H21ClN4O5S/c23-18-11-10-17(14-21(18)33(31,32)26-15-16-6-2-1-3-7-16)22(28)25-13-12-24-19-8-4-5-9-20(19)27(29)30/h1-11,14,24,26H,12-13,15H2,(H,25,28)
InChIKeyPXUFILXRIJMJLT-UHFFFAOYSA-N
MW488.95 g/mol
LogP3.57
Rot. Bonds10

About 3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide

3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide (PubChem CID 26420445) has the molecular formula C22H21ClN4O5S and a molecular weight of 488.95 g/mol. Its IUPAC name is 3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide
PubChem CID26420445
Molecular FormulaC22H21ClN4O5S
Molecular Weight488.95 g/mol
Exact Mass488.09
IUPAC Name3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H21ClN4O5S/c23-18-11-10-17(14-21(18)33(31,32)26-15-16-6-2-1-3-7-16)22(28)25-13-12-24-19-8-4-5-9-20(19)27(29)30/h1-11,14,24,26H,12-13,15H2,(H,25,28)
InChIKeyPXUFILXRIJMJLT-UHFFFAOYSA-N
XLogP3.57
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(benzylsulfamoyl)-4-chloro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 24635072
N-[2-(benzylamino)-2-oxoethyl]-3-(benzylsulfamoyl)-4-chlorobenzamide
CID 38639374
2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
CID 9031200
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
3-(benzylsulfamoyl)-4-chloro-N-(3-ethoxypropyl)benzamide
CID 24540711
3-(benzylsulfamoyl)-4-chloro-N-(3-phenylprop-2-ynyl)benzamide
CID 24615553
3-(methanesulfonamido)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275762
3-(benzylsulfamoyl)-4-chloro-N-methoxybenzamide
CID 52563097
4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 41275493
3-(benzylsulfamoyl)-4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 42279005
3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278890
N-benzyl-5-(2-bromoacetyl)-2-chlorobenzenesulfonamide
CID 21316702

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide?
The IUPAC name of 3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide (CID 26420445) is 3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide is O=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of 3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide?
The InChIKey is PXUFILXRIJMJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5S/c23-18-11-10-17(14-21(18)33(31,32)26-15-16-6-2-1-3-7-16)22(28)25-13-12-24-19-8-4-5-9-20(19)27(29)30/h1-11,14,24,26H,12-13,15H2,(H,25,28).
What are the key properties of 3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide?
3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide has a molecular weight of 488.95 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 26420445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).