5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one

C21H28ClN3O3S — CID 69232349

IUPAC5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one
SMILESCN1c2ccc(C(=O)CCCCNCCc3ccccc3Cl)cc2N(C)S1(O)O
InChIInChI=1S/C21H28ClN3O3S/c1-24-19-11-10-17(15-20(19)25(2)29(24,27)28)21(26)9-5-6-13-23-14-12-16-7-3-4-8-18(16)22/h3-4,7-8,10-11,15,23,27-28H,5-6,9,12-14H2,1-2H3
InChIKeyQPTDEKPAWPWXEV-UHFFFAOYSA-N
MW437.99 g/mol
LogP4.99
Rot. Bonds9

About 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one

5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one (PubChem CID 69232349) has the molecular formula C21H28ClN3O3S and a molecular weight of 437.99 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one
PubChem CID69232349
Molecular FormulaC21H28ClN3O3S
Molecular Weight437.99 g/mol
Exact Mass437.15
IUPAC Name5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one
SMILESCN1c2ccc(C(=O)CCCCNCCc3ccccc3Cl)cc2N(C)S1(O)O
InChIInChI=1S/C21H28ClN3O3S/c1-24-19-11-10-17(15-20(19)25(2)29(24,27)28)21(26)9-5-6-13-23-14-12-16-7-3-4-8-18(16)22/h3-4,7-8,10-11,15,23,27-28H,5-6,9,12-14H2,1-2H3
InChIKeyQPTDEKPAWPWXEV-UHFFFAOYSA-N
XLogP4.99
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one;hydrochloride
CID 69232348
N,N'-bis[2-(2-chlorophenyl)ethyl]octane-1,8-diamine
CID 24840689
6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one
CID 11516929
6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-2,3-dihydro-1H-indene-4-sulfonamide;hydrochloride
CID 69416851
2-(2-chlorophenyl)-N-[2-(2-chlorophenyl)ethyl]ethanamine
CID 70453735
6-[5-[2-(2-chlorophenyl)ethyl-methylamino]pentanoyl]-1,3-dimethyl-4H-quinazolin-2-one
CID 11704613
6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162338347
5-[5-[3-(2-methoxyphenyl)propylamino]pentanoyl]-1,3-dimethylbenzimidazol-2-one
CID 11575101
2-[3-(2-chlorophenyl)propylamino]ethanol
CID 70464320
1-(3-chloro-4-methylphenyl)-2-(2-chlorophenyl)ethanone
CID 63528027
3-(2-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 86152302
2-(2-chlorophenyl)-1-[2-[2-(methylamino)ethyl]phenyl]ethanone
CID 116613287

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one?
The IUPAC name of 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one (CID 69232349) is 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one.
What is the SMILES notation for 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one?
The canonical SMILES for 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one is CN1c2ccc(C(=O)CCCCNCCc3ccccc3Cl)cc2N(C)S1(O)O.
What is the InChIKey of 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one?
The InChIKey is QPTDEKPAWPWXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3S/c1-24-19-11-10-17(15-20(19)25(2)29(24,27)28)21(26)9-5-6-13-23-14-12-16-7-3-4-8-18(16)22/h3-4,7-8,10-11,15,23,27-28H,5-6,9,12-14H2,1-2H3.
What are the key properties of 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one?
5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one has a molecular weight of 437.99 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)ethylamino]-1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)pentan-1-one is sourced from PubChem (CID 69232349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).