N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide

C18H18ClN3O3S2 — CID 55492533

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)NCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C18H18ClN3O3S2/c1-20-27(24,25)12-8-9-14(19)13(11-12)18(23)21-10-4-7-17-22-15-5-2-3-6-16(15)26-17/h2-3,5-6,8-9,11,20H,4,7,10H2,1H3,(H,21,23)
InChIKeyUOPQLEZFTVLEPG-UHFFFAOYSA-N
MW423.95 g/mol
LogP3.22
Rot. Bonds7

About N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide (PubChem CID 55492533) has the molecular formula C18H18ClN3O3S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide
PubChem CID55492533
Molecular FormulaC18H18ClN3O3S2
Molecular Weight423.95 g/mol
Exact Mass423.05
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)NCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C18H18ClN3O3S2/c1-20-27(24,25)12-8-9-14(19)13(11-12)18(23)21-10-4-7-17-22-15-5-2-3-6-16(15)26-17/h2-3,5-6,8-9,11,20H,4,7,10H2,1H3,(H,21,23)
InChIKeyUOPQLEZFTVLEPG-UHFFFAOYSA-N
XLogP3.22
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide
CID 78810749
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 38901082
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2-hydroxybenzamide
CID 43069942
N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide
CID 38901273
2-chloro-5-(methylsulfamoyl)-N-pentylbenzamide
CID 46665691
N-(2-benzamidoethyl)-2-chloro-5-(methylsulfamoyl)benzamide
CID 38196368
2-chloro-5-(methylsulfamoyl)-N-[3-(2-phenylethoxy)propyl]benzamide
CID 55945095
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 43069920
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide
CID 46426520
2-chloro-N-(3-ethoxypropyl)-5-(methylsulfamoyl)benzamide
CID 51165018
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(methanesulfonamido)benzamide
CID 43069950
2-chloro-N-(3-cyclopentylpropyl)-5-(methylsulfamoyl)benzamide
CID 38856928

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide (CID 55492533) is N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide is CNS(=O)(=O)c1ccc(Cl)c(C(=O)NCCCc2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide?
The InChIKey is UOPQLEZFTVLEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S2/c1-20-27(24,25)12-8-9-14(19)13(11-12)18(23)21-10-4-7-17-22-15-5-2-3-6-16(15)26-17/h2-3,5-6,8-9,11,20H,4,7,10H2,1H3,(H,21,23).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide has a molecular weight of 423.95 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide is sourced from PubChem (CID 55492533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).