N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide

C23H23N3O4S2 — CID 38901082

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NCCCc1nc2ccccc2s1
InChIInChI=1S/C23H23N3O4S2/c1-16-10-11-18(32(28,29)25-15-17-6-5-13-30-17)14-19(16)23(27)24-12-4-9-22-26-20-7-2-3-8-21(20)31-22/h2-3,5-8,10-11,13-14,25H,4,9,12,15H2,1H3,(H,24,27)
InChIKeyIXRQSDGATNSEKZ-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.04
Rot. Bonds9

About N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide (PubChem CID 38901082) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
PubChem CID38901082
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NCCCc1nc2ccccc2s1
InChIInChI=1S/C23H23N3O4S2/c1-16-10-11-18(32(28,29)25-15-17-6-5-13-30-17)14-19(16)23(27)24-12-4-9-22-26-20-7-2-3-8-21(20)31-22/h2-3,5-8,10-11,13-14,25H,4,9,12,15H2,1H3,(H,24,27)
InChIKeyIXRQSDGATNSEKZ-UHFFFAOYSA-N
XLogP4.04
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide
CID 55492533
N-[2-(2-fluorophenyl)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 31282083
methyl 6-[[5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoyl]amino]hexanoate
CID 55349906
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[2-(N-methylanilino)ethyl]benzamide
CID 55454491
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-(2-phenoxyethyl)benzamide
CID 32934312
N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide
CID 38901273
[2-oxo-2-(3-phenylpropylamino)ethyl] 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 33495176
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 55628988
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 78863657
3-(benzamidocarbamoyl)-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide
CID 43002494
3-[[5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoyl]amino]-2-methylpropanoic acid
CID 119237132
2-bromo-5-(furan-2-ylmethylsulfamoyl)-N-hexylbenzamide
CID 30549771

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide (CID 38901082) is N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide is Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NCCCc1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide?
The InChIKey is IXRQSDGATNSEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-16-10-11-18(32(28,29)25-15-17-6-5-13-30-17)14-19(16)23(27)24-12-4-9-22-26-20-7-2-3-8-21(20)31-22/h2-3,5-8,10-11,13-14,25H,4,9,12,15H2,1H3,(H,24,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide has a molecular weight of 469.59 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide is sourced from PubChem (CID 38901082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).