N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide

C21H24N4O6S2 — CID 4168126

IUPACN-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
SMILESCC(C)N(C(C)C)S(=O)(=O)c1ccc2nc(NC(=O)COc3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C21H24N4O6S2/c1-13(2)24(14(3)4)33(29,30)17-9-10-18-19(11-17)32-21(22-18)23-20(26)12-31-16-7-5-15(6-8-16)25(27)28/h5-11,13-14H,12H2,1-4H3,(H,22,23,26)
InChIKeyOYIYBXXUBAACGU-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.03
Rot. Bonds9

About N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide

N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide (PubChem CID 4168126) has the molecular formula C21H24N4O6S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
PubChem CID4168126
Molecular FormulaC21H24N4O6S2
Molecular Weight492.58 g/mol
Exact Mass492.11
IUPAC NameN-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
SMILESCC(C)N(C(C)C)S(=O)(=O)c1ccc2nc(NC(=O)COc3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C21H24N4O6S2/c1-13(2)24(14(3)4)33(29,30)17-9-10-18-19(11-17)32-21(22-18)23-20(26)12-31-16-7-5-15(6-8-16)25(27)28/h5-11,13-14H,12H2,1-4H3,(H,22,23,26)
InChIKeyOYIYBXXUBAACGU-UHFFFAOYSA-N
XLogP4.03
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.03
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-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 3551279
N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
CID 22776248
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1075302
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide
CID 40614059
N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108743869
N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 5220978
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propylphenoxy)acetamide
CID 1190284
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709
3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 41323629
2-(1,3-dioxoisoindol-2-yl)-N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
CID 5201633
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 53269183

Frequently Asked Questions

What is the IUPAC name of N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide (CID 4168126) is N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide is CC(C)N(C(C)C)S(=O)(=O)c1ccc2nc(NC(=O)COc3ccc([N+](=O)[O-])cc3)sc2c1.
What is the InChIKey of N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is OYIYBXXUBAACGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S2/c1-13(2)24(14(3)4)33(29,30)17-9-10-18-19(11-17)32-21(22-18)23-20(26)12-31-16-7-5-15(6-8-16)25(27)28/h5-11,13-14H,12H2,1-4H3,(H,22,23,26).
What are the key properties of N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 492.58 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 4168126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).