(4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C18H16BrCl2NO4S — CID 3476440

IUPAC(4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1cc(Br)cc(Cl)c1OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H16BrCl2NO4S/c1-11-8-13(19)10-15(21)17(11)26-18(23)12-4-5-14(20)16(9-12)27(24,25)22-6-2-3-7-22/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyGZBGLEJGZFKGHN-UHFFFAOYSA-N
MW493.21 g/mol
LogP5.07
Rot. Bonds4

About (4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

(4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 3476440) has the molecular formula C18H16BrCl2NO4S and a molecular weight of 493.21 g/mol. Its IUPAC name is (4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID3476440
Molecular FormulaC18H16BrCl2NO4S
Molecular Weight493.21 g/mol
Exact Mass490.94
IUPAC Name(4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1cc(Br)cc(Cl)c1OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H16BrCl2NO4S/c1-11-8-13(19)10-15(21)17(11)26-18(23)12-4-5-14(20)16(9-12)27(24,25)22-6-2-3-7-22/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyGZBGLEJGZFKGHN-UHFFFAOYSA-N
XLogP5.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.21
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 5137264
(6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3909917
(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2679233
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate
CID 19181611
(2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2673663
(4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 1124157
(2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16548658
cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764324
[(1R)-1-cyanoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513793
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550461

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 3476440) is (4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is Cc1cc(Br)cc(Cl)c1OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is GZBGLEJGZFKGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrCl2NO4S/c1-11-8-13(19)10-15(21)17(11)26-18(23)12-4-5-14(20)16(9-12)27(24,25)22-6-2-3-7-22/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of (4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
(4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 493.21 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3476440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).