3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

C22H24N4O5S2 — CID 55469004

IUPAC3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccc(C)c([N+](=O)[O-])c3)cs2)ccc1C
InChIInChI=1S/C22H24N4O5S2/c1-5-25(6-2)33(30,31)20-12-17(10-8-15(20)4)21(27)24-22-23-18(13-32-22)16-9-7-14(3)19(11-16)26(28)29/h7-13H,5-6H2,1-4H3,(H,23,24,27)
InChIKeyYRBXLAKMHXXQCH-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.62
Rot. Bonds8

About 3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 55469004) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID55469004
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC Name3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccc(C)c([N+](=O)[O-])c3)cs2)ccc1C
InChIInChI=1S/C22H24N4O5S2/c1-5-25(6-2)33(30,31)20-12-17(10-8-15(20)4)21(27)24-22-23-18(13-32-22)16-9-7-14(3)19(11-16)26(28)29/h7-13H,5-6H2,1-4H3,(H,23,24,27)
InChIKeyYRBXLAKMHXXQCH-UHFFFAOYSA-N
XLogP4.62
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55468913
4-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041748
4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55759385
3-methoxy-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041751
5-(tert-butylsulfamoyl)-2-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55469346
N-[3-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-4-methyl-3-nitrobenzamide
CID 5154094
3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 134041757
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1194542
2,5-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 134041759
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 4592752
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 86913456
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17404606

Frequently Asked Questions

What is the IUPAC name of 3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 55469004) is 3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccc(C)c([N+](=O)[O-])c3)cs2)ccc1C.
What is the InChIKey of 3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is YRBXLAKMHXXQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c1-5-25(6-2)33(30,31)20-12-17(10-8-15(20)4)21(27)24-22-23-18(13-32-22)16-9-7-14(3)19(11-16)26(28)29/h7-13H,5-6H2,1-4H3,(H,23,24,27).
What are the key properties of 3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 488.59 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 55469004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).