(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C21H17Cl3N2O4S — CID 5137264

IUPAC(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc2c(Cl)cc(Cl)c(OC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)c2n1
InChIInChI=1S/C21H17Cl3N2O4S/c1-12-4-6-14-16(23)11-17(24)20(19(14)25-12)30-21(27)13-5-7-15(22)18(10-13)31(28,29)26-8-2-3-9-26/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyHWXHHOVANXFMOO-UHFFFAOYSA-N
MW499.80 g/mol
LogP5.51
Rot. Bonds4

About (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 5137264) has the molecular formula C21H17Cl3N2O4S and a molecular weight of 499.80 g/mol. Its IUPAC name is (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID5137264
Molecular FormulaC21H17Cl3N2O4S
Molecular Weight499.80 g/mol
Exact Mass498.00
IUPAC Name(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc2c(Cl)cc(Cl)c(OC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)c2n1
InChIInChI=1S/C21H17Cl3N2O4S/c1-12-4-6-14-16(23)11-17(24)20(19(14)25-12)30-21(27)13-5-7-15(22)18(10-13)31(28,29)26-8-2-3-9-26/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyHWXHHOVANXFMOO-UHFFFAOYSA-N
XLogP5.51
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.80
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3476440
(5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate
CID 4530817
(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2679233
(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate
CID 5129890
(5,7-dichloro-2-methylquinolin-8-yl) 3,5-dimethoxy-4-methylbenzoate
CID 3921898
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
(5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate
CID 4567220
(6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3909917
(5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate
CID 3896929
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 43000374
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
CID 7424627

Frequently Asked Questions

What is the IUPAC name of (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 5137264) is (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is Cc1ccc2c(Cl)cc(Cl)c(OC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)c2n1.
What is the InChIKey of (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is HWXHHOVANXFMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N2O4S/c1-12-4-6-14-16(23)11-17(24)20(19(14)25-12)30-21(27)13-5-7-15(22)18(10-13)31(28,29)26-8-2-3-9-26/h4-7,10-11H,2-3,8-9H2,1H3.
What are the key properties of (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 499.80 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 5137264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).