5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide

C15H13N5O4S2 — CID 133379886

IUPAC5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C15H13N5O4S2/c16-26(23,24)13-8-11(20(21)22)6-7-12(13)17-9-14-18-19-15(25-14)10-4-2-1-3-5-10/h1-8,17H,9H2,(H2,16,23,24)
InChIKeyOBIYKAXLYUIFCN-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.37
Rot. Bonds6

About 5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide

5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide (PubChem CID 133379886) has the molecular formula C15H13N5O4S2 and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide
PubChem CID133379886
Molecular FormulaC15H13N5O4S2
Molecular Weight391.43 g/mol
Exact Mass391.04
IUPAC Name5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1nnc(-c2ccccc2)s1
InChIInChI=1S/C15H13N5O4S2/c16-26(23,24)13-8-11(20(21)22)6-7-12(13)17-9-14-18-19-15(25-14)10-4-2-1-3-5-10/h1-8,17H,9H2,(H2,16,23,24)
InChIKeyOBIYKAXLYUIFCN-UHFFFAOYSA-N
XLogP2.37
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
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'}

Analyze 5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 133379838
6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine
CID 133379936
3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine
CID 133380091
2-[(2-hydroxy-3-phenylpropyl)amino]-5-nitrobenzenesulfonamide
CID 133300989
5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile
CID 133379909
5-nitro-2-(2-thiophen-2-ylethylamino)benzenesulfonamide
CID 71944701
4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine
CID 133379919
methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate
CID 55828205
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
CID 133449174
6-(4-nitro-2-sulfamoylanilino)hexanoic acid
CID 44586646
2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide
CID 133306085
2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide
CID 47983093

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide?
The IUPAC name of 5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide (CID 133379886) is 5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1nnc(-c2ccccc2)s1.
What is the InChIKey of 5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide?
The InChIKey is OBIYKAXLYUIFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4S2/c16-26(23,24)13-8-11(20(21)22)6-7-12(13)17-9-14-18-19-15(25-14)10-4-2-1-3-5-10/h1-8,17H,9H2,(H2,16,23,24).
What are the key properties of 5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide?
5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide has a molecular weight of 391.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 133379886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).