(4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate

C19H17BrN2O5S — CID 26891996

IUPAC(4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1cc(C#N)ccc1OC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C19H17BrN2O5S/c1-26-18-10-13(12-21)4-7-17(18)27-19(23)15-11-14(5-6-16(15)20)28(24,25)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyNGDWWGLDYYPWCB-UHFFFAOYSA-N
MW465.33 g/mol
LogP3.33
Rot. Bonds5

About (4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate

(4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 26891996) has the molecular formula C19H17BrN2O5S and a molecular weight of 465.33 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID26891996
Molecular FormulaC19H17BrN2O5S
Molecular Weight465.33 g/mol
Exact Mass464.00
IUPAC Name(4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1cc(C#N)ccc1OC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C19H17BrN2O5S/c1-26-18-10-13(12-21)4-7-17(18)27-19(23)15-11-14(5-6-16(15)20)28(24,25)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyNGDWWGLDYYPWCB-UHFFFAOYSA-N
XLogP3.33
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-methoxyphenyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 7936821
(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 26892017
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile
CID 55759796
(4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 3250459
5-(azepan-1-ylsulfonyl)-N-(3,4-dimethoxyphenyl)-2-methoxybenzamide
CID 26364821
3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 9435691
(2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-pyrrolidin-1-ylmethanone
CID 32615367
5-(azepan-1-ylsulfonyl)-2-methoxy-N,N-dimethylbenzamide
CID 7971089
2-bromo-N-[(2-methoxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26734286

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate (CID 26891996) is (4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate is COc1cc(C#N)ccc1OC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is NGDWWGLDYYPWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O5S/c1-26-18-10-13(12-21)4-7-17(18)27-19(23)15-11-14(5-6-16(15)20)28(24,25)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9H2,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate?
(4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 465.33 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 26891996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).