4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

C36H36N6O6S3 — CID 22730346

IUPAC4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
SMILESCN1CCN(C(=O)CCc2nc3cc(-c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c([N+](=O)[O-])c5)cc4)ccc3s2)CC1
InChIInChI=1S/C36H36N6O6S3/c1-40-18-20-41(21-19-40)35(43)16-15-34-38-31-23-27(11-14-33(31)50-34)25-7-9-26(10-8-25)36(44)39-51(47,48)29-12-13-30(32(24-29)42(45)46)37-17-22-49-28-5-3-2-4-6-28/h2-14,23-24,37H,15-22H2,1H3,(H,39,44)
InChIKeyXFSZQUAMKVHLIW-UHFFFAOYSA-N
MW744.92 g/mol
LogP5.90
Rot. Bonds13

About 4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (PubChem CID 22730346) has the molecular formula C36H36N6O6S3 and a molecular weight of 744.92 g/mol. Its IUPAC name is 4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
PubChem CID22730346
Molecular FormulaC36H36N6O6S3
Molecular Weight744.92 g/mol
Exact Mass744.19
IUPAC Name4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
SMILESCN1CCN(C(=O)CCc2nc3cc(-c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c([N+](=O)[O-])c5)cc4)ccc3s2)CC1
InChIInChI=1S/C36H36N6O6S3/c1-40-18-20-41(21-19-40)35(43)16-15-34-38-31-23-27(11-14-33(31)50-34)25-7-9-26(10-8-25)36(44)39-51(47,48)29-12-13-30(32(24-29)42(45)46)37-17-22-49-28-5-3-2-4-6-28/h2-14,23-24,37H,15-22H2,1H3,(H,39,44)
InChIKeyXFSZQUAMKVHLIW-UHFFFAOYSA-N
XLogP5.90
TPSA154.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-acetylpiperazin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 11649997
4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22729987
4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730485
N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide
CID 22730785
4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234844
4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730498
N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide
CID 134153984
4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730263
4-[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 21307125
4-[(4-chlorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234768
4-(4-ethyl-4-methoxypiperidin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730420
N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730355

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (CID 22730346) is 4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is CN1CCN(C(=O)CCc2nc3cc(-c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c([N+](=O)[O-])c5)cc4)ccc3s2)CC1.
What is the InChIKey of 4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The InChIKey is XFSZQUAMKVHLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O6S3/c1-40-18-20-41(21-19-40)35(43)16-15-34-38-31-23-27(11-14-33(31)50-34)25-7-9-26(10-8-25)36(44)39-51(47,48)29-12-13-30(32(24-29)42(45)46)37-17-22-49-28-5-3-2-4-6-28/h2-14,23-24,37H,15-22H2,1H3,(H,39,44).
What are the key properties of 4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide has a molecular weight of 744.92 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 22730346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).