N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide

C24H27F2N3O4S2 — CID 43999293

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)N(CCCN2CCOCC2)c2nc3c(F)cc(F)cc3s2)cc1
InChIInChI=1S/C24H27F2N3O4S2/c1-17-3-5-19(6-4-17)35(31,32)14-7-22(30)29(9-2-8-28-10-12-33-13-11-28)24-27-23-20(26)15-18(25)16-21(23)34-24/h3-6,15-16H,2,7-14H2,1H3
InChIKeyUZBLQEIRNUEYAB-UHFFFAOYSA-N
MW523.63 g/mol
LogP3.80
Rot. Bonds9

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 43999293) has the molecular formula C24H27F2N3O4S2 and a molecular weight of 523.63 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
PubChem CID43999293
Molecular FormulaC24H27F2N3O4S2
Molecular Weight523.63 g/mol
Exact Mass523.14
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)N(CCCN2CCOCC2)c2nc3c(F)cc(F)cc3s2)cc1
InChIInChI=1S/C24H27F2N3O4S2/c1-17-3-5-19(6-4-17)35(31,32)14-7-22(30)29(9-2-8-28-10-12-33-13-11-28)24-27-23-20(26)15-18(25)16-21(23)34-24/h3-6,15-16H,2,7-14H2,1H3
InChIKeyUZBLQEIRNUEYAB-UHFFFAOYSA-N
XLogP3.80
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 16823062
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 43999470
3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 43998759
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928334
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928351
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 43998957
3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44932660
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 18581832
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-thiophen-2-ylacetamide
CID 30515997
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide
CID 43999250
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323542
4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999255

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide (CID 43999293) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide is Cc1ccc(S(=O)(=O)CCC(=O)N(CCCN2CCOCC2)c2nc3c(F)cc(F)cc3s2)cc1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide?
The InChIKey is UZBLQEIRNUEYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O4S2/c1-17-3-5-19(6-4-17)35(31,32)14-7-22(30)29(9-2-8-28-10-12-33-13-11-28)24-27-23-20(26)15-18(25)16-21(23)34-24/h3-6,15-16H,2,7-14H2,1H3.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 523.63 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 43999293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).