methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate

C25H34ClNO4S — CID 23353761

IUPACmethyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate
SMILESCOC(=O)CCCCc1ccc(C(CCCC(C)C)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H34ClNO4S/c1-19(2)7-6-9-24(27-32(29,30)23-17-15-22(26)16-18-23)21-13-11-20(12-14-21)8-4-5-10-25(28)31-3/h11-19,24,27H,4-10H2,1-3H3
InChIKeyOQQXCOZBTBXFNS-UHFFFAOYSA-N
MW480.07 g/mol
LogP6.07
Rot. Bonds13

About methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate

methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate (PubChem CID 23353761) has the molecular formula C25H34ClNO4S and a molecular weight of 480.07 g/mol. Its IUPAC name is methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate
PubChem CID23353761
Molecular FormulaC25H34ClNO4S
Molecular Weight480.07 g/mol
Exact Mass479.19
IUPAC Namemethyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate
SMILESCOC(=O)CCCCc1ccc(C(CCCC(C)C)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H34ClNO4S/c1-19(2)7-6-9-24(27-32(29,30)23-17-15-22(26)16-18-23)21-13-11-20(12-14-21)8-4-5-10-25(28)31-3/h11-19,24,27H,4-10H2,1-3H3
InChIKeyOQQXCOZBTBXFNS-UHFFFAOYSA-N
XLogP6.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.07
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate with MolForge

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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 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-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate
CID 139712838
4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid
CID 23353783
methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate
CID 23353836
methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate
CID 67579712
ethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate
CID 23353743
methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate
CID 23353880
methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate
CID 10790087
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate?
The IUPAC name of methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate (CID 23353761) is methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate.
What is the SMILES notation for methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate?
The canonical SMILES for methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate is COC(=O)CCCCc1ccc(C(CCCC(C)C)NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate?
The InChIKey is OQQXCOZBTBXFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClNO4S/c1-19(2)7-6-9-24(27-32(29,30)23-17-15-22(26)16-18-23)21-13-11-20(12-14-21)8-4-5-10-25(28)31-3/h11-19,24,27H,4-10H2,1-3H3.
What are the key properties of methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate?
methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate has a molecular weight of 480.07 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate is sourced from PubChem (CID 23353761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).