N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide

C16H14N4O5S2 — CID 46741041

IUPACN-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(OCc2nnc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])s2)cc1
InChIInChI=1S/C16H14N4O5S2/c1-11-6-8-12(9-7-11)25-10-15-17-18-16(26-15)19-27(23,24)14-5-3-2-4-13(14)20(21)22/h2-9H,10H2,1H3,(H,18,19)
InChIKeyKENLPGBHAMUBSG-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.13
Rot. Bonds7

About N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide

N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 46741041) has the molecular formula C16H14N4O5S2 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide
PubChem CID46741041
Molecular FormulaC16H14N4O5S2
Molecular Weight406.45 g/mol
Exact Mass406.04
IUPAC NameN-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(OCc2nnc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])s2)cc1
InChIInChI=1S/C16H14N4O5S2/c1-11-6-8-12(9-7-11)25-10-15-17-18-16(26-15)19-27(23,24)14-5-3-2-4-13(14)20(21)22/h2-9H,10H2,1H3,(H,18,19)
InChIKeyKENLPGBHAMUBSG-UHFFFAOYSA-N
XLogP3.13
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
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

N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
CID 19228890
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 11080607
5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607851
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide
CID 26544797
1-(2-fluorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335464
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide
CID 11734868
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzenesulfonamide
CID 107642937
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272
[5-[(4-methoxy-3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 103202266
N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide
CID 694816

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide (CID 46741041) is N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide is Cc1ccc(OCc2nnc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])s2)cc1.
What is the InChIKey of N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is KENLPGBHAMUBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S2/c1-11-6-8-12(9-7-11)25-10-15-17-18-16(26-15)19-27(23,24)14-5-3-2-4-13(14)20(21)22/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide?
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 406.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 46741041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).