3-chloro-N-[3-cyano-5-(diethylsulfamoyl)-2-methoxyphenyl]-4-hydroxy-5-nitrobenzamide

C19H19ClN4O7S — CID 139918904

IUPAC3-chloro-N-[3-cyano-5-(diethylsulfamoyl)-2-methoxyphenyl]-4-hydroxy-5-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1cc(C#N)c(OC)c(NC(=O)c2cc(Cl)c(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H19ClN4O7S/c1-4-23(5-2)32(29,30)13-6-12(10-21)18(31-3)15(9-13)22-19(26)11-7-14(20)17(25)16(8-11)24(27)28/h6-9,25H,4-5H2,1-3H3,(H,22,26)
InChIKeyRXXDSCJVAHODFE-UHFFFAOYSA-N
MW482.90 g/mol
LogP3.12
Rot. Bonds8

About 3-chloro-N-[3-cyano-5-(diethylsulfamoyl)-2-methoxyphenyl]-4-hydroxy-5-nitrobenzamide

3-chloro-N-[3-cyano-5-(diethylsulfamoyl)-2-methoxyphenyl]-4-hydroxy-5-nitrobenzamide (PubChem CID 139918904) has the molecular formula C19H19ClN4O7S and a molecular weight of 482.90 g/mol. Its IUPAC name is 3-chloro-N-[3-cyano-5-(diethylsulfamoyl)-2-methoxyphenyl]-4-hydroxy-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-cyano-5-(diethylsulfamoyl)-2-methoxyphenyl]-4-hydroxy-5-nitrobenzamide
PubChem CID139918904
Molecular FormulaC19H19ClN4O7S
Molecular Weight482.90 g/mol
Exact Mass482.07
IUPAC Name3-chloro-N-[3-cyano-5-(diethylsulfamoyl)-2-methoxyphenyl]-4-hydroxy-5-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1cc(C#N)c(OC)c(NC(=O)c2cc(Cl)c(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H19ClN4O7S/c1-4-23(5-2)32(29,30)13-6-12(10-21)18(31-3)15(9-13)22-19(26)11-7-14(20)17(25)16(8-11)24(27)28/h6-9,25H,4-5H2,1-3H3,(H,22,26)
InChIKeyRXXDSCJVAHODFE-UHFFFAOYSA-N
XLogP3.12
TPSA162.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-chloro-N-[5-(diethylsulfamoyl)-3-ethyl-2-methoxyphenyl]-4-hydroxy-5-methylbenzamide
CID 142080358
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-(methylamino)-3-nitrobenzamide
CID 4802800
3-chloro-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-4,5-dimethoxybenzamide
CID 4878392
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3,4,5-trimethoxybenzamide
CID 2913924
5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid
CID 139918878
N-(4-chloro-2-nitrophenyl)-5-(diethylsulfamoyl)-2-methoxybenzamide
CID 19257773
3-chloro-N-[3-(diethylsulfamoyl)phenyl]-4,5-dimethoxybenzamide
CID 26252009
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(2-cyanophenyl)benzamide
CID 55381133
3,5-dichloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methoxybenzamide
CID 35978682
3-(diethylsulfamoyl)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]benzamide
CID 4003550
4-cyano-N-[5-(diethylsulfamoyl)-2-methylphenyl]benzamide
CID 4810842

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-cyano-5-(diethylsulfamoyl)-2-methoxyphenyl]-4-hydroxy-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-[3-cyano-5-(diethylsulfamoyl)-2-methoxyphenyl]-4-hydroxy-5-nitrobenzamide (CID 139918904) is 3-chloro-N-[3-cyano-5-(diethylsulfamoyl)-2-methoxyphenyl]-4-hydroxy-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[3-cyano-5-(diethylsulfamoyl)-2-methoxyphenyl]-4-hydroxy-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[3-cyano-5-(diethylsulfamoyl)-2-methoxyphenyl]-4-hydroxy-5-nitrobenzamide is CCN(CC)S(=O)(=O)c1cc(C#N)c(OC)c(NC(=O)c2cc(Cl)c(O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-chloro-N-[3-cyano-5-(diethylsulfamoyl)-2-methoxyphenyl]-4-hydroxy-5-nitrobenzamide?
The InChIKey is RXXDSCJVAHODFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O7S/c1-4-23(5-2)32(29,30)13-6-12(10-21)18(31-3)15(9-13)22-19(26)11-7-14(20)17(25)16(8-11)24(27)28/h6-9,25H,4-5H2,1-3H3,(H,22,26).
What are the key properties of 3-chloro-N-[3-cyano-5-(diethylsulfamoyl)-2-methoxyphenyl]-4-hydroxy-5-nitrobenzamide?
3-chloro-N-[3-cyano-5-(diethylsulfamoyl)-2-methoxyphenyl]-4-hydroxy-5-nitrobenzamide has a molecular weight of 482.90 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-cyano-5-(diethylsulfamoyl)-2-methoxyphenyl]-4-hydroxy-5-nitrobenzamide is sourced from PubChem (CID 139918904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).