4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide

C15H11ClN4O4S2 — CID 108784357

IUPAC4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2csc(-c3ccncc3)n2)ccc1Cl
InChIInChI=1S/C15H11ClN4O4S2/c16-13-2-1-12(7-14(13)20(21)22)26(23,24)18-8-11-9-25-15(19-11)10-3-5-17-6-4-10/h1-7,9,18H,8H2
InChIKeyLRAZUBJSLBGFGF-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.25
Rot. Bonds6

About 4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide

4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide (PubChem CID 108784357) has the molecular formula C15H11ClN4O4S2 and a molecular weight of 410.86 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
PubChem CID108784357
Molecular FormulaC15H11ClN4O4S2
Molecular Weight410.86 g/mol
Exact Mass409.99
IUPAC Name4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2csc(-c3ccncc3)n2)ccc1Cl
InChIInChI=1S/C15H11ClN4O4S2/c16-13-2-1-12(7-14(13)20(21)22)26(23,24)18-8-11-9-25-15(19-11)10-3-5-17-6-4-10/h1-7,9,18H,8H2
InChIKeyLRAZUBJSLBGFGF-UHFFFAOYSA-N
XLogP3.25
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.25
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'}

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Related Compounds

4-chloro-3-nitro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 81170213
4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
CID 108784354
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847743
4-chloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 108780347
3-chloro-4-methoxy-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 38997085
4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61004535
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 62524044
4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 106390737
4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 61047273
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 106415843
4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide
CID 108783391

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide (CID 108784357) is 4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCc2csc(-c3ccncc3)n2)ccc1Cl.
What is the InChIKey of 4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is LRAZUBJSLBGFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O4S2/c16-13-2-1-12(7-14(13)20(21)22)26(23,24)18-8-11-9-25-15(19-11)10-3-5-17-6-4-10/h1-7,9,18H,8H2.
What are the key properties of 4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 410.86 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 108784357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).