methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate

C28H38ClNO4S — CID 10602029

IUPACmethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCC2CCCCC2)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H38ClNO4S/c1-34-28(31)13-7-11-23-14-16-24(17-15-23)27(12-6-5-10-22-8-3-2-4-9-22)30-35(32,33)26-20-18-25(29)19-21-26/h14-22,27,30H,2-13H2,1H3
InChIKeyPCJAJZAGQJONMQ-UHFFFAOYSA-N
MW520.14 g/mol
LogP7.00
Rot. Bonds13

About methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate

methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate (PubChem CID 10602029) has the molecular formula C28H38ClNO4S and a molecular weight of 520.14 g/mol. Its IUPAC name is methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate
PubChem CID10602029
Molecular FormulaC28H38ClNO4S
Molecular Weight520.14 g/mol
Exact Mass519.22
IUPAC Namemethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCC2CCCCC2)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H38ClNO4S/c1-34-28(31)13-7-11-23-14-16-24(17-15-23)27(12-6-5-10-22-8-3-2-4-9-22)30-35(32,33)26-20-18-25(29)19-21-26/h14-22,27,30H,2-13H2,1H3
InChIKeyPCJAJZAGQJONMQ-UHFFFAOYSA-N
XLogP7.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.14
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate
CID 67579791
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-[[(4-chlorophenyl)sulfonylamino]-(4-hexylcyclohexyl)methyl]phenyl]butanoate
CID 23353773
4-[4-[1-[(4-chlorophenyl)sulfonylamino]-2-cyclohexylethyl]phenyl]butanoic acid
CID 10790279
ethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]hexyl]phenyl]butanoate
CID 23353907
methyl 4-[4-(1-amino-6-cyclohexylhexyl)phenyl]butanoate
CID 10546403
methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate
CID 10712884
methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate
CID 67579712
methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate
CID 23353836
4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid
CID 23353783
methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate
CID 23353880

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate (CID 10602029) is methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(CCCCC2CCCCC2)NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate?
The InChIKey is PCJAJZAGQJONMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClNO4S/c1-34-28(31)13-7-11-23-14-16-24(17-15-23)27(12-6-5-10-22-8-3-2-4-9-22)30-35(32,33)26-20-18-25(29)19-21-26/h14-22,27,30H,2-13H2,1H3.
What are the key properties of methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate?
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate has a molecular weight of 520.14 g/mol, XLogP of 7.00, 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-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate is sourced from PubChem (CID 10602029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).