methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate

C26H29ClN2O4S — CID 19874753

IUPACmethyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate
SMILESCOC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C26H29ClN2O4S/c1-33-26(30)15-10-20(21-7-4-8-22(18-21)23-9-5-16-28-19-23)6-2-3-17-29-34(31,32)25-13-11-24(27)12-14-25/h4-5,7-9,11-14,16,18-20,29H,2-3,6,10,15,17H2,1H3
InChIKeyUVPFQPPAOTXOKE-UHFFFAOYSA-N
MW501.05 g/mol
LogP5.59
Rot. Bonds12

About methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate

methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate (PubChem CID 19874753) has the molecular formula C26H29ClN2O4S and a molecular weight of 501.05 g/mol. Its IUPAC name is methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate.

Molecular Properties

Compound Namemethyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate
PubChem CID19874753
Molecular FormulaC26H29ClN2O4S
Molecular Weight501.05 g/mol
Exact Mass500.15
IUPAC Namemethyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate
SMILESCOC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C26H29ClN2O4S/c1-33-26(30)15-10-20(21-7-4-8-22(18-21)23-9-5-16-28-19-23)6-2-3-17-29-34(31,32)25-13-11-24(27)12-14-25/h4-5,7-9,11-14,16,18-20,29H,2-3,6,10,15,17H2,1H3
InChIKeyUVPFQPPAOTXOKE-UHFFFAOYSA-N
XLogP5.59
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.05
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate
CID 10096207
8-[(4-fluorophenyl)sulfonylamino]-4-(4-pyridin-3-ylphenyl)octanoic acid
CID 19874797
methyl 7-(pyridin-3-ylsulfonylamino)heptanoate
CID 87038191
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid
CID 10002506
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid;hydrochloride
CID 45262201
methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate
CID 10478117
6-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexanoic acid;hydrochloride
CID 45262145
methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate
CID 139700235
methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate
CID 10322858
8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
CID 10321764
methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate
CID 10790087
methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate
CID 67706825

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate?
The IUPAC name of methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate (CID 19874753) is methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate.
What is the SMILES notation for methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate?
The canonical SMILES for methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate is COC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)c1cccc(-c2cccnc2)c1.
What is the InChIKey of methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate?
The InChIKey is UVPFQPPAOTXOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S/c1-33-26(30)15-10-20(21-7-4-8-22(18-21)23-9-5-16-28-19-23)6-2-3-17-29-34(31,32)25-13-11-24(27)12-14-25/h4-5,7-9,11-14,16,18-20,29H,2-3,6,10,15,17H2,1H3.
What are the key properties of methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate?
methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate has a molecular weight of 501.05 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate is sourced from PubChem (CID 19874753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).