3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

C11H12N4O4S2 — CID 19203801

IUPAC3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCCCc1nnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H12N4O4S2/c1-2-4-10-12-13-11(20-10)14-21(18,19)9-6-3-5-8(7-9)15(16)17/h3,5-7H,2,4H2,1H3,(H,13,14)
InChIKeyLRLKQRBKCXRWGR-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.20
Rot. Bonds6

About 3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 19203801) has the molecular formula C11H12N4O4S2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID19203801
Molecular FormulaC11H12N4O4S2
Molecular Weight328.38 g/mol
Exact Mass328.03
IUPAC Name3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCCCc1nnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H12N4O4S2/c1-2-4-10-12-13-11(20-10)14-21(18,19)9-6-3-5-8(7-9)15(16)17/h3,5-7H,2,4H2,1H3,(H,13,14)
InChIKeyLRLKQRBKCXRWGR-UHFFFAOYSA-N
XLogP2.20
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.20
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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 5179184
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203756
3-fluoro-4-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 19109341
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 103740820
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 107642974
4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 103740801
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 20983487
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-propylbenzenesulfonamide
CID 3414696
N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide
CID 11235986
4-cyclohexyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 35539079
N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 100974632

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 19203801) is 3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is CCCc1nnc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is LRLKQRBKCXRWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S2/c1-2-4-10-12-13-11(20-10)14-21(18,19)9-6-3-5-8(7-9)15(16)17/h3,5-7H,2,4H2,1H3,(H,13,14).
What are the key properties of 3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 328.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 19203801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).