N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide

C18H17N3O4S2 — CID 10135798

IUPACN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C18H17N3O4S2/c1-2-4-13-7-9-16(10-8-13)27(24,25)20-18-19-17(12-26-18)14-5-3-6-15(11-14)21(22)23/h3,5-12H,2,4H2,1H3,(H,19,20)
InChIKeyKSRJVDSZGGXISO-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.47
Rot. Bonds7

About N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide

N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide (PubChem CID 10135798) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide
PubChem CID10135798
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC NameN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C18H17N3O4S2/c1-2-4-13-7-9-16(10-8-13)27(24,25)20-18-19-17(12-26-18)14-5-3-6-15(11-14)21(22)23/h3,5-12H,2,4H2,1H3,(H,19,20)
InChIKeyKSRJVDSZGGXISO-UHFFFAOYSA-N
XLogP4.47
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-(3-nitrophenyl)-1,3-thiazol-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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide (CID 10135798) is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide?
The InChIKey is KSRJVDSZGGXISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-2-4-13-7-9-16(10-8-13)27(24,25)20-18-19-17(12-26-18)14-5-3-6-15(11-14)21(22)23/h3,5-12H,2,4H2,1H3,(H,19,20).
What are the key properties of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide?
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide has a molecular weight of 403.49 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 10135798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).