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

C18H17N3O4S2 — CID 10763694

IUPACN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C18H17N3O4S2/c1-12(2)13-6-8-16(9-7-13)27(24,25)20-18-19-17(11-26-18)14-4-3-5-15(10-14)21(22)23/h3-12H,1-2H3,(H,19,20)
InChIKeyDEFQWBMGFWZHNA-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.64
Rot. Bonds6

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

N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 10763694) 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-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzenesulfonamide
PubChem CID10763694
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC NameN-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C18H17N3O4S2/c1-12(2)13-6-8-16(9-7-13)27(24,25)20-18-19-17(11-26-18)14-4-3-5-15(10-14)21(22)23/h3-12H,1-2H3,(H,19,20)
InChIKeyDEFQWBMGFWZHNA-UHFFFAOYSA-N
XLogP4.64
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.64
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzenesulfonamide (CID 10763694) is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(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-propan-2-ylbenzenesulfonamide?
The InChIKey is DEFQWBMGFWZHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-12(2)13-6-8-16(9-7-13)27(24,25)20-18-19-17(11-26-18)14-4-3-5-15(10-14)21(22)23/h3-12H,1-2H3,(H,19,20).
What are the key properties of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzenesulfonamide?
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 403.49 g/mol, XLogP of 4.64, 6 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-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 10763694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).