4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide

C23H15N3O6S2 — CID 2318937

IUPAC4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H15N3O6S2/c27-21(15-4-2-1-3-5-15)16-6-8-17(9-7-16)22(28)25-23-24-14-20(33-23)34(31,32)19-12-10-18(11-13-19)26(29)30/h1-14H,(H,24,25,28)
InChIKeyHERSSRXCVSACSD-UHFFFAOYSA-N
MW493.52 g/mol
LogP4.37
Rot. Bonds7

About 4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide

4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide (PubChem CID 2318937) has the molecular formula C23H15N3O6S2 and a molecular weight of 493.52 g/mol. Its IUPAC name is 4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
PubChem CID2318937
Molecular FormulaC23H15N3O6S2
Molecular Weight493.52 g/mol
Exact Mass493.04
IUPAC Name4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H15N3O6S2/c27-21(15-4-2-1-3-5-15)16-6-8-17(9-7-16)22(28)25-23-24-14-20(33-23)34(31,32)19-12-10-18(11-13-19)26(29)30/h1-14H,(H,24,25,28)
InChIKeyHERSSRXCVSACSD-UHFFFAOYSA-N
XLogP4.37
TPSA136.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 2269968
N-[3-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154535
4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 4266269
N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 3646812
4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3454612
2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 3542122
2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2486533
4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 5167159
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 23822134
2-(2-ethoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 3899391
2-(4-chlorophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 2202172
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2412653

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide (CID 2318937) is 4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide is O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is HERSSRXCVSACSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O6S2/c27-21(15-4-2-1-3-5-15)16-6-8-17(9-7-16)22(28)25-23-24-14-20(33-23)34(31,32)19-12-10-18(11-13-19)26(29)30/h1-14H,(H,24,25,28).
What are the key properties of 4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide?
4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 493.52 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 2318937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).