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

C19H18N4O5S2 — CID 55468913

IUPAC3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O5S2/c1-12-7-8-13(10-17(12)23(25)26)16-11-29-19(20-16)21-18(24)14-5-4-6-15(9-14)30(27,28)22(2)3/h4-11H,1-3H3,(H,20,21,24)
InChIKeyOQAYMPAOUDJFFW-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.53
Rot. Bonds6

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

3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 55468913) has the molecular formula C19H18N4O5S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID55468913
Molecular FormulaC19H18N4O5S2
Molecular Weight446.51 g/mol
Exact Mass446.07
IUPAC Name3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O5S2/c1-12-7-8-13(10-17(12)23(25)26)16-11-29-19(20-16)21-18(24)14-5-4-6-15(9-14)30(27,28)22(2)3/h4-11H,1-3H3,(H,20,21,24)
InChIKeyOQAYMPAOUDJFFW-UHFFFAOYSA-N
XLogP3.53
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.53
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-methoxy-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041751
3-(diethylsulfamoyl)-4-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55469004
4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55759385
4-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041748
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide
CID 7565614
3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 86952683
N-(4-cyclopropyl-1,3-thiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 32864912
2,5-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 134041759
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17404606
N-[4-[4-(dimethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-4-methylbenzamide
CID 34314459
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
5-(tert-butylsulfamoyl)-2-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55469346

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 55468913) is 3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is OQAYMPAOUDJFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S2/c1-12-7-8-13(10-17(12)23(25)26)16-11-29-19(20-16)21-18(24)14-5-4-6-15(9-14)30(27,28)22(2)3/h4-11H,1-3H3,(H,20,21,24).
What are the key properties of 3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 446.51 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 55468913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).