4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

C28H29N5O6S2 — CID 44945772

IUPAC4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C28H29N5O6S2/c1-4-16-31(17-5-2)41(37,38)24-13-8-21(9-14-24)27(34)32(29-19-20-6-10-22(11-7-20)33(35)36)28-30-25-15-12-23(39-3)18-26(25)40-28/h6-15,18-19H,4-5,16-17H2,1-3H3/b29-19+
InChIKeyNJLAPXUSZWNWIV-VUTHCHCSSA-N
MW595.70 g/mol
LogP5.70
Rot. Bonds12

About 4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 44945772) has the molecular formula C28H29N5O6S2 and a molecular weight of 595.70 g/mol. Its IUPAC name is 4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
PubChem CID44945772
Molecular FormulaC28H29N5O6S2
Molecular Weight595.70 g/mol
Exact Mass595.16
IUPAC Name4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C28H29N5O6S2/c1-4-16-31(17-5-2)41(37,38)24-13-8-21(9-14-24)27(34)32(29-19-20-6-10-22(11-7-20)33(35)36)28-30-25-15-12-23(39-3)18-26(25)40-28/h6-15,18-19H,4-5,16-17H2,1-3H3/b29-19+
InChIKeyNJLAPXUSZWNWIV-VUTHCHCSSA-N
XLogP5.70
TPSA135.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[benzyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945827
4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44946055
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944614
N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945829
3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945764
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 44945757
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943335
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945807
4-[butyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44946110
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44945831
4-[bis(prop-2-enyl)sulfamoyl]-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945253
4-[bis(2-methylpropyl)sulfamoyl]-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945883

Frequently Asked Questions

What is the IUPAC name of 4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 44945772) is 4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of 4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The InChIKey is NJLAPXUSZWNWIV-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H29N5O6S2/c1-4-16-31(17-5-2)41(37,38)24-13-8-21(9-14-24)27(34)32(29-19-20-6-10-22(11-7-20)33(35)36)28-30-25-15-12-23(39-3)18-26(25)40-28/h6-15,18-19H,4-5,16-17H2,1-3H3/b29-19+.
What are the key properties of 4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 595.70 g/mol, XLogP of 5.70, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44945772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).