N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide

C17H15ClN4O4S2 — CID 11235986

IUPACN-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2nnc(-c3cc([N+](=O)[O-])ccc3Cl)s2)cc1
InChIInChI=1S/C17H15ClN4O4S2/c1-2-3-11-4-7-13(8-5-11)28(25,26)21-17-20-19-16(27-17)14-10-12(22(23)24)6-9-15(14)18/h4-10H,2-3H2,1H3,(H,20,21)
InChIKeyPJRXXWHWAWNSES-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.52
Rot. Bonds7

About N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide

N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide (PubChem CID 11235986) has the molecular formula C17H15ClN4O4S2 and a molecular weight of 438.92 g/mol. Its IUPAC name is N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide
PubChem CID11235986
Molecular FormulaC17H15ClN4O4S2
Molecular Weight438.92 g/mol
Exact Mass438.02
IUPAC NameN-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2nnc(-c3cc([N+](=O)[O-])ccc3Cl)s2)cc1
InChIInChI=1S/C17H15ClN4O4S2/c1-2-3-11-4-7-13(8-5-11)28(25,26)21-17-20-19-16(27-17)14-10-12(22(23)24)6-9-15(14)18/h4-10H,2-3H2,1H3,(H,20,21)
InChIKeyPJRXXWHWAWNSES-UHFFFAOYSA-N
XLogP4.52
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.52
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'}

Analyze N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide 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

2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
CID 157134911
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-propylbenzenesulfonamide
CID 3414696
3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 19203801
N-(5-nitro-2-pyridinyl)-4-propylbenzenesulfonamide
CID 18774864
2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole
CID 134121605
4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 103740801
N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide
CID 10298989
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 5179184
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide
CID 43812672
ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate
CID 71852333
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203756
ethane;1-nitro-4-propylbenzene
CID 123575523

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide (CID 11235986) is N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2nnc(-c3cc([N+](=O)[O-])ccc3Cl)s2)cc1.
What is the InChIKey of N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide?
The InChIKey is PJRXXWHWAWNSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4S2/c1-2-3-11-4-7-13(8-5-11)28(25,26)21-17-20-19-16(27-17)14-10-12(22(23)24)6-9-15(14)18/h4-10H,2-3H2,1H3,(H,20,21).
What are the key properties of N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide?
N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide has a molecular weight of 438.92 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 11235986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).