N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

C17H15N5O6S2 — CID 100678105

IUPACN-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1
InChIInChI=1S/C17H15N5O6S2/c1-10-4-3-5-11(8-10)15(23)18-16-19-20-17(29-16)30(26,27)21-13-9-12(22(24)25)6-7-14(13)28-2/h3-9,21H,1-2H3,(H,18,19,23)
InChIKeyFTYOBOOGAKSYDS-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.82
Rot. Bonds7

About N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 100678105) has the molecular formula C17H15N5O6S2 and a molecular weight of 449.47 g/mol. Its IUPAC name is N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
PubChem CID100678105
Molecular FormulaC17H15N5O6S2
Molecular Weight449.47 g/mol
Exact Mass449.05
IUPAC NameN-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1
InChIInChI=1S/C17H15N5O6S2/c1-10-4-3-5-11(8-10)15(23)18-16-19-20-17(29-16)30(26,27)21-13-9-12(22(24)25)6-7-14(13)28-2/h3-9,21H,1-2H3,(H,18,19,23)
InChIKeyFTYOBOOGAKSYDS-UHFFFAOYSA-N
XLogP2.82
TPSA153.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', '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

N-(3,5-dimethylphenyl)-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
CID 26696362
N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100625843
3-(benzenesulfonamido)-N-(2-methoxy-5-nitrophenyl)benzamide
CID 19062366
N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133202578
N-[5-[1-(2-methoxyphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162146
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 20921620
N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide
CID 133262073
N-(2-methoxy-5-nitrophenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 1251026
3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100704967
3-chloro-4-methoxy-N-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17014228
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162121
4-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 43017529

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 100678105) is N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1.
What is the InChIKey of N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The InChIKey is FTYOBOOGAKSYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O6S2/c1-10-4-3-5-11(8-10)15(23)18-16-19-20-17(29-16)30(26,27)21-13-9-12(22(24)25)6-7-14(13)28-2/h3-9,21H,1-2H3,(H,18,19,23).
What are the key properties of N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 449.47 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 100678105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).