N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide

C14H17N3O4S2 — CID 3013174

IUPACN-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)sc1C(C)(C)C
InChIInChI=1S/C14H17N3O4S2/c1-9-12(14(2,3)4)22-13(15-9)16-23(20,21)11-7-5-6-10(8-11)17(18)19/h5-8H,1-4H3,(H,15,16)
InChIKeyDFVDHJMWARYDNV-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.46
Rot. Bonds4

About N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide

N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide (PubChem CID 3013174) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide
PubChem CID3013174
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC NameN-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)sc1C(C)(C)C
InChIInChI=1S/C14H17N3O4S2/c1-9-12(14(2,3)4)22-13(15-9)16-23(20,21)11-7-5-6-10(8-11)17(18)19/h5-8H,1-4H3,(H,15,16)
InChIKeyDFVDHJMWARYDNV-UHFFFAOYSA-N
XLogP3.46
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide (CID 3013174) is N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide is Cc1nc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)sc1C(C)(C)C.
What is the InChIKey of N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide?
The InChIKey is DFVDHJMWARYDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S2/c1-9-12(14(2,3)4)22-13(15-9)16-23(20,21)11-7-5-6-10(8-11)17(18)19/h5-8H,1-4H3,(H,15,16).
What are the key properties of N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide?
N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide has a molecular weight of 355.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3013174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).