[4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate

C20H22BrNO5S — CID 1098518

IUPAC[4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate
SMILESCCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C20H22BrNO5S/c1-3-8-19(23)22(28(25,26)16-10-6-5-7-11-16)15-12-13-18(17(21)14-15)27-20(24)9-4-2/h5-7,10-14H,3-4,8-9H2,1-2H3
InChIKeyJZRNHZSYWLCCDG-UHFFFAOYSA-N
MW468.37 g/mol
LogP4.68
Rot. Bonds8

About [4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate

[4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate (PubChem CID 1098518) has the molecular formula C20H22BrNO5S and a molecular weight of 468.37 g/mol. Its IUPAC name is [4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate.

Molecular Properties

Compound Name[4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate
PubChem CID1098518
Molecular FormulaC20H22BrNO5S
Molecular Weight468.37 g/mol
Exact Mass467.04
IUPAC Name[4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate
SMILESCCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C20H22BrNO5S/c1-3-8-19(23)22(28(25,26)16-10-6-5-7-11-16)15-12-13-18(17(21)14-15)27-20(24)9-4-2/h5-7,10-14H,3-4,8-9H2,1-2H3
InChIKeyJZRNHZSYWLCCDG-UHFFFAOYSA-N
XLogP4.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 54.68
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-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate
CID 1098524
[4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate
CID 23989871
N-(benzenesulfonyl)-2-(2-bromo-4-propylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19219946
[2-[butanoyl-(4-methylphenyl)sulfonylamino]phenyl] butanoate
CID 7731199
N-(benzenesulfonyl)-2-(2-bromo-4-ethylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19219981
(2-bromo-4-methylphenyl) butanoate
CID 19184226
N-(benzenesulfonyl)-2-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methylphenyl)acetamide
CID 19219869
(2-bromo-4-fluorophenyl) butanoate
CID 537734
N-(benzenesulfonyl)-2-(2-bromo-4-ethylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 19219983
N-(benzenesulfonyl)-2-(2,4-dibromophenoxy)-N-(4-methoxyphenyl)acetamide
CID 19217315
N-(benzenesulfonyl)-2-(2-bromo-4-chlorophenoxy)-N-(4-methylphenyl)acetamide
CID 19220017
(2-bromo-4-formylphenyl) butanoate
CID 87274525

Frequently Asked Questions

What is the IUPAC name of [4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate?
The IUPAC name of [4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate (CID 1098518) is [4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate.
What is the SMILES notation for [4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate?
The canonical SMILES for [4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate is CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccccc2)cc1Br.
What is the InChIKey of [4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate?
The InChIKey is JZRNHZSYWLCCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO5S/c1-3-8-19(23)22(28(25,26)16-10-6-5-7-11-16)15-12-13-18(17(21)14-15)27-20(24)9-4-2/h5-7,10-14H,3-4,8-9H2,1-2H3.
What are the key properties of [4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate?
[4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate has a molecular weight of 468.37 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzenesulfonyl(butanoyl)amino]-2-bromophenyl] butanoate is sourced from PubChem (CID 1098518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).