methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate

C30H42ClNO4S — CID 23353773

IUPACmethyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate
SMILESCCCCCCC1CCC(C(NS(=O)(=O)c2ccc(Cl)cc2)c2ccc(CCCC(=O)OC)cc2)CC1
InChIInChI=1S/C30H42ClNO4S/c1-3-4-5-6-8-23-11-15-25(16-12-23)30(32-37(34,35)28-21-19-27(31)20-22-28)26-17-13-24(14-18-26)9-7-10-29(33)36-2/h13-14,17-23,25,30,32H,3-12,15-16H2,1-2H3
InChIKeyBQTMVEJOIORTBH-UHFFFAOYSA-N
MW548.19 g/mol
LogP7.63
Rot. Bonds14

About methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate

methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate (PubChem CID 23353773) has the molecular formula C30H42ClNO4S and a molecular weight of 548.19 g/mol. Its IUPAC name is methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate
PubChem CID23353773
Molecular FormulaC30H42ClNO4S
Molecular Weight548.19 g/mol
Exact Mass547.25
IUPAC Namemethyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate
SMILESCCCCCCC1CCC(C(NS(=O)(=O)c2ccc(Cl)cc2)c2ccc(CCCC(=O)OC)cc2)CC1
InChIInChI=1S/C30H42ClNO4S/c1-3-4-5-6-8-23-11-15-25(16-12-23)30(32-37(34,35)28-21-19-27(31)20-22-28)26-17-13-24(14-18-26)9-7-10-29(33)36-2/h13-14,17-23,25,30,32H,3-12,15-16H2,1-2H3
InChIKeyBQTMVEJOIORTBH-UHFFFAOYSA-N
XLogP7.63
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.19
LogP ≤ 57.63
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-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate with MolForge

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Related Compounds

methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate
CID 10602029
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-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate
CID 23353836
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
4-[4-[1-[(4-chlorophenyl)sulfonylamino]-2-cyclohexylethyl]phenyl]butanoic acid
CID 10790279
methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate
CID 10790087
1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965949
ethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate
CID 23353743
methyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate
CID 10546403
methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate
CID 10712884

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate (CID 23353773) is methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate is CCCCCCC1CCC(C(NS(=O)(=O)c2ccc(Cl)cc2)c2ccc(CCCC(=O)OC)cc2)CC1.
What is the InChIKey of methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate?
The InChIKey is BQTMVEJOIORTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClNO4S/c1-3-4-5-6-8-23-11-15-25(16-12-23)30(32-37(34,35)28-21-19-27(31)20-22-28)26-17-13-24(14-18-26)9-7-10-29(33)36-2/h13-14,17-23,25,30,32H,3-12,15-16H2,1-2H3.
What are the key properties of methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate?
methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate has a molecular weight of 548.19 g/mol, XLogP of 7.63, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate is sourced from PubChem (CID 23353773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).