N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide

C20H18N4O6S2 — CID 30858576

IUPACN-(4-cyclopropyl-1,3-thiazol-2-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)Nc2nc(C3CC3)cs2)cc1
InChIInChI=1S/C20H18N4O6S2/c1-30-18-9-6-14(24(26)27)10-16(18)23-32(28,29)15-7-4-13(5-8-15)19(25)22-20-21-17(11-31-20)12-2-3-12/h4-12,23H,2-3H2,1H3,(H,21,22,25)
InChIKeyBZZFVPKXECBYDV-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.99
Rot. Bonds8

About N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide

N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide (PubChem CID 30858576) has the molecular formula C20H18N4O6S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(4-cyclopropyl-1,3-thiazol-2-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
PubChem CID30858576
Molecular FormulaC20H18N4O6S2
Molecular Weight474.52 g/mol
Exact Mass474.07
IUPAC NameN-(4-cyclopropyl-1,3-thiazol-2-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)Nc2nc(C3CC3)cs2)cc1
InChIInChI=1S/C20H18N4O6S2/c1-30-18-9-6-14(24(26)27)10-16(18)23-32(28,29)15-7-4-13(5-8-15)19(25)22-20-21-17(11-31-20)12-2-3-12/h4-12,23H,2-3H2,1H3,(H,21,22,25)
InChIKeyBZZFVPKXECBYDV-UHFFFAOYSA-N
XLogP3.99
TPSA140.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
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

3-bromo-N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-methoxybenzamide
CID 32866726
1-N,4-N-bis(4-cyclopropyl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 32869371
N-(2-methoxy-5-nitrophenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 1251026
N-(4-cyclopropyl-1,3-thiazol-2-yl)-3,5-dimethoxy-4-methylbenzamide
CID 32863513
1-[4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoyl]piperidine-4-carboxamide
CID 43002026
N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide
CID 39392767
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212
ethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 32864325
N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100678105
N-(1,1-dioxothiolan-3-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methylbenzamide
CID 24679445
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide?
The IUPAC name of N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide (CID 30858576) is N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide?
The canonical SMILES for N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide is COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)Nc2nc(C3CC3)cs2)cc1.
What is the InChIKey of N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide?
The InChIKey is BZZFVPKXECBYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S2/c1-30-18-9-6-14(24(26)27)10-16(18)23-32(28,29)15-7-4-13(5-8-15)19(25)22-20-21-17(11-31-20)12-2-3-12/h4-12,23H,2-3H2,1H3,(H,21,22,25).
What are the key properties of N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide?
N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide has a molecular weight of 474.52 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzamide is sourced from PubChem (CID 30858576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).