4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide

C19H19N5O6S2 — CID 17193270

IUPAC4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N5O6S2/c1-12-3-6-14(7-4-12)32(28,29)20-10-9-17-22-23-19(31-17)21-18(25)13-5-8-16(30-2)15(11-13)24(26)27/h3-8,11,20H,9-10H2,1-2H3,(H,21,23,25)
InChIKeyNONVPTOCZTWWDC-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.54
Rot. Bonds9

About 4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide

4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (PubChem CID 17193270) has the molecular formula C19H19N5O6S2 and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
PubChem CID17193270
Molecular FormulaC19H19N5O6S2
Molecular Weight477.52 g/mol
Exact Mass477.08
IUPAC Name4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N5O6S2/c1-12-3-6-14(7-4-12)32(28,29)20-10-9-17-22-23-19(31-17)21-18(25)13-5-8-16(30-2)15(11-13)24(26)27/h3-8,11,20H,9-10H2,1-2H3,(H,21,23,25)
InChIKeyNONVPTOCZTWWDC-UHFFFAOYSA-N
XLogP2.54
TPSA153.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193090
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 708650
4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193282
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide
CID 17193269
N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193287
2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 17193122
N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 4694490
(E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 17193535
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 82176467
3,4-dimethoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 811235
2-(4-bromophenyl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193367
ethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5132858

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (CID 17193270) is 4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is COc1ccc(C(=O)Nc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)s2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The InChIKey is NONVPTOCZTWWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O6S2/c1-12-3-6-14(7-4-12)32(28,29)20-10-9-17-22-23-19(31-17)21-18(25)13-5-8-16(30-2)15(11-13)24(26)27/h3-8,11,20H,9-10H2,1-2H3,(H,21,23,25).
What are the key properties of 4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide has a molecular weight of 477.52 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 17193270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).