3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide

C23H25ClFN3O4S2 — CID 43998759

IUPAC3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1
InChIInChI=1S/C23H25ClFN3O4S2/c24-17-5-7-18(8-6-17)34(30,31)16-9-21(29)28(11-2-10-27-12-14-32-15-13-27)23-26-22-19(25)3-1-4-20(22)33-23/h1,3-8H,2,9-16H2
InChIKeyUDYKYWDBXJAVMD-UHFFFAOYSA-N
MW526.06 g/mol
LogP4.01
Rot. Bonds9

About 3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide

3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 43998759) has the molecular formula C23H25ClFN3O4S2 and a molecular weight of 526.06 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide
PubChem CID43998759
Molecular FormulaC23H25ClFN3O4S2
Molecular Weight526.06 g/mol
Exact Mass525.10
IUPAC Name3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1
InChIInChI=1S/C23H25ClFN3O4S2/c24-17-5-7-18(8-6-17)34(30,31)16-9-21(29)28(11-2-10-27-12-14-32-15-13-27)23-26-22-19(25)3-1-4-20(22)33-23/h1,3-8H,2,9-16H2
InChIKeyUDYKYWDBXJAVMD-UHFFFAOYSA-N
XLogP4.01
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(benzenesulfonyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 18581704
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 43999293
3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44932660
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44934893
2-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 43998713
2-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 18581633
2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44934840
3,4-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999926
3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 18583022
2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29069809
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44932379
2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 18581710

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide (CID 43998759) is 3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide is O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide?
The InChIKey is UDYKYWDBXJAVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O4S2/c24-17-5-7-18(8-6-17)34(30,31)16-9-21(29)28(11-2-10-27-12-14-32-15-13-27)23-26-22-19(25)3-1-4-20(22)33-23/h1,3-8H,2,9-16H2.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide?
3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 526.06 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 43998759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).