(6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C21H17BrClNO4S — CID 3909917

IUPAC(6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1ccc2cc(Br)ccc2c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H17BrClNO4S/c22-17-6-3-15-12-18(7-4-14(15)11-17)28-21(25)16-5-8-19(23)20(13-16)29(26,27)24-9-1-2-10-24/h3-8,11-13H,1-2,9-10H2
InChIKeyOYQYKHLDQARUHW-UHFFFAOYSA-N
MW494.79 g/mol
LogP5.26
Rot. Bonds4

About (6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

(6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 3909917) has the molecular formula C21H17BrClNO4S and a molecular weight of 494.79 g/mol. Its IUPAC name is (6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID3909917
Molecular FormulaC21H17BrClNO4S
Molecular Weight494.79 g/mol
Exact Mass492.98
IUPAC Name(6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1ccc2cc(Br)ccc2c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H17BrClNO4S/c22-17-6-3-15-12-18(7-4-14(15)11-17)28-21(25)16-5-8-19(23)20(13-16)29(26,27)24-9-1-2-10-24/h3-8,11-13H,1-2,9-10H2
InChIKeyOYQYKHLDQARUHW-UHFFFAOYSA-N
XLogP5.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.79
LogP ≤ 55.26
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

(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2679233
(4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 1124157
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
(4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3476440
(3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4812731
(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 42993326
(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 18207366
naphthalen-2-yl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16552080
(6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate
CID 2634117
naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 4599470
cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764324

Frequently Asked Questions

What is the IUPAC name of (6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 3909917) is (6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is O=C(Oc1ccc2cc(Br)ccc2c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is OYQYKHLDQARUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClNO4S/c22-17-6-3-15-12-18(7-4-14(15)11-17)28-21(25)16-5-8-19(23)20(13-16)29(26,27)24-9-1-2-10-24/h3-8,11-13H,1-2,9-10H2.
What are the key properties of (6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
(6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 494.79 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3909917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).