N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide

C24H22ClN3O4S — CID 31676926

IUPACN-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
SMILESO=C(NCCCCOc1ccc(Cl)cc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H22ClN3O4S/c25-18-9-13-20(14-10-18)32-16-4-3-15-26-24(29)17-7-11-19(12-8-17)27-23-21-5-1-2-6-22(21)33(30,31)28-23/h1-2,5-14H,3-4,15-16H2,(H,26,29)(H,27,28)
InChIKeyGEYSJFABLNLGGW-UHFFFAOYSA-N
MW483.98 g/mol
LogP4.49
Rot. Bonds8

About N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide

N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide (PubChem CID 31676926) has the molecular formula C24H22ClN3O4S and a molecular weight of 483.98 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
PubChem CID31676926
Molecular FormulaC24H22ClN3O4S
Molecular Weight483.98 g/mol
Exact Mass483.10
IUPAC NameN-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
SMILESO=C(NCCCCOc1ccc(Cl)cc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H22ClN3O4S/c25-18-9-13-20(14-10-18)32-16-4-3-15-26-24(29)17-7-11-19(12-8-17)27-23-21-5-1-2-6-22(21)33(30,31)28-23/h1-2,5-14H,3-4,15-16H2,(H,26,29)(H,27,28)
InChIKeyGEYSJFABLNLGGW-UHFFFAOYSA-N
XLogP4.49
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.49
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-(2,3-dichlorophenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55866596
N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 16571878
N-(2-anilino-2-oxoethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55860499
1,1-dioxo-N-(4-phenylmethoxyphenyl)-1,2-benzothiazol-3-amine
CID 1194613
N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 29371074
N-[4-(4-chlorophenoxy)butyl]-4-(dimethylamino)benzamide
CID 24552497
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30427705
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide
CID 124845671
3-methylbutyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 37134520
N-[4-(4-chlorophenoxy)butyl]-2-fluorobenzamide
CID 17459278
N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 119566915
N-(3-chloro-4-fluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 2301891

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The IUPAC name of N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide (CID 31676926) is N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide is O=C(NCCCCOc1ccc(Cl)cc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The InChIKey is GEYSJFABLNLGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S/c25-18-9-13-20(14-10-18)32-16-4-3-15-26-24(29)17-7-11-19(12-8-17)27-23-21-5-1-2-6-22(21)33(30,31)28-23/h1-2,5-14H,3-4,15-16H2,(H,26,29)(H,27,28).
What are the key properties of N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide has a molecular weight of 483.98 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide is sourced from PubChem (CID 31676926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).