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

C10H10N4O5S2 — CID 2059071

IUPACN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide
SMILESCOCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C10H10N4O5S2/c1-19-6-9-11-12-10(20-9)13-21(17,18)8-4-2-7(3-5-8)14(15)16/h2-5H,6H2,1H3,(H,12,13)
InChIKeyWELOGPWHNSAOHP-UHFFFAOYSA-N
MW330.35 g/mol
LogP1.39
Rot. Bonds6

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

N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 2059071) has the molecular formula C10H10N4O5S2 and a molecular weight of 330.35 g/mol. Its IUPAC name is N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide
PubChem CID2059071
Molecular FormulaC10H10N4O5S2
Molecular Weight330.35 g/mol
Exact Mass330.01
IUPAC NameN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide
SMILESCOCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C10H10N4O5S2/c1-19-6-9-11-12-10(20-9)13-21(17,18)8-4-2-7(3-5-8)14(15)16/h2-5H,6H2,1H3,(H,12,13)
InChIKeyWELOGPWHNSAOHP-UHFFFAOYSA-N
XLogP1.39
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.39
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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Frequently Asked Questions

What is the IUPAC name of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide (CID 2059071) is N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide is COCc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide?
The InChIKey is WELOGPWHNSAOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O5S2/c1-19-6-9-11-12-10(20-9)13-21(17,18)8-4-2-7(3-5-8)14(15)16/h2-5H,6H2,1H3,(H,12,13).
What are the key properties of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide?
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 330.35 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 2059071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).