methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate

C24H32BrNO4S — CID 23353836

IUPACmethyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate
SMILESCCCCCCC(NS(=O)(=O)c1ccc(Br)cc1)c1ccc(CCCC(=O)OC)cc1
InChIInChI=1S/C24H32BrNO4S/c1-3-4-5-6-9-23(26-31(28,29)22-17-15-21(25)16-18-22)20-13-11-19(12-14-20)8-7-10-24(27)30-2/h11-18,23,26H,3-10H2,1-2H3
InChIKeyYOBNYFNQZFQTHF-UHFFFAOYSA-N
MW510.49 g/mol
LogP5.93
Rot. Bonds13

About methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate

methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate (PubChem CID 23353836) has the molecular formula C24H32BrNO4S and a molecular weight of 510.49 g/mol. Its IUPAC name is methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate
PubChem CID23353836
Molecular FormulaC24H32BrNO4S
Molecular Weight510.49 g/mol
Exact Mass509.12
IUPAC Namemethyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate
SMILESCCCCCCC(NS(=O)(=O)c1ccc(Br)cc1)c1ccc(CCCC(=O)OC)cc1
InChIInChI=1S/C24H32BrNO4S/c1-3-4-5-6-9-23(26-31(28,29)22-17-15-21(25)16-18-22)20-13-11-19(12-14-20)8-7-10-24(27)30-2/h11-18,23,26H,3-10H2,1-2H3
InChIKeyYOBNYFNQZFQTHF-UHFFFAOYSA-N
XLogP5.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]hexyl]phenyl]butanoate
CID 23353907
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate
CID 67579791
methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate
CID 67579712
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-3-(4-fluorophenyl)propyl]phenyl]butanoate
CID 23353815
methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate
CID 23353761
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate
CID 10602029
methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate
CID 23353880
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765
methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate
CID 139616866
methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
CID 139616966
methyl 9-[(4-methoxyphenyl)sulfonylamino]-9-phenylnonanoate
CID 139616851
methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate
CID 23353773

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate (CID 23353836) is methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate is CCCCCCC(NS(=O)(=O)c1ccc(Br)cc1)c1ccc(CCCC(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate?
The InChIKey is YOBNYFNQZFQTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrNO4S/c1-3-4-5-6-9-23(26-31(28,29)22-17-15-21(25)16-18-22)20-13-11-19(12-14-20)8-7-10-24(27)30-2/h11-18,23,26H,3-10H2,1-2H3.
What are the key properties of methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate?
methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate has a molecular weight of 510.49 g/mol, XLogP of 5.93, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate is sourced from PubChem (CID 23353836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).