ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate

C26H29ClN2O4S — CID 10815266

IUPACethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(C(C)c2cccnc2)c1
InChIInChI=1S/C26H29ClN2O4S/c1-3-33-26(30)11-6-20-15-21(17-23(16-20)19(2)22-5-4-13-28-18-22)12-14-29-34(31,32)25-9-7-24(27)8-10-25/h4-5,7-10,13,15-19,29H,3,6,11-12,14H2,1-2H3
InChIKeyJNUQTHQQYKFFQD-UHFFFAOYSA-N
MW501.05 g/mol
LogP4.90
Rot. Bonds11

About ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate

ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate (PubChem CID 10815266) has the molecular formula C26H29ClN2O4S and a molecular weight of 501.05 g/mol. Its IUPAC name is ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate
PubChem CID10815266
Molecular FormulaC26H29ClN2O4S
Molecular Weight501.05 g/mol
Exact Mass500.15
IUPAC Nameethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(C(C)c2cccnc2)c1
InChIInChI=1S/C26H29ClN2O4S/c1-3-33-26(30)11-6-20-15-21(17-23(16-20)19(2)22-5-4-13-28-18-22)12-14-29-34(31,32)25-9-7-24(27)8-10-25/h4-5,7-10,13,15-19,29H,3,6,11-12,14H2,1-2H3
InChIKeyJNUQTHQQYKFFQD-UHFFFAOYSA-N
XLogP4.90
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.05
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoate
CID 10696676
ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 10669297
4-chloro-N-[2-(3-propyl-5-pyridin-3-yloxyphenyl)ethyl]benzenesulfonamide
CID 57190402
methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate
CID 139700235
ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]propanoate
CID 57249051
ethyl 3-[3-[4-(propylsulfonylamino)-1-pyridin-3-ylbutan-2-yl]phenyl]propanoate
CID 67671033
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzoate
CID 12945833
ethyl 3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 19711405
propyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 43020880
methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate
CID 19874753
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
ethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate
CID 18921500

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate (CID 10815266) is ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate is CCOC(=O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(C(C)c2cccnc2)c1.
What is the InChIKey of ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate?
The InChIKey is JNUQTHQQYKFFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S/c1-3-33-26(30)11-6-20-15-21(17-23(16-20)19(2)22-5-4-13-28-18-22)12-14-29-34(31,32)25-9-7-24(27)8-10-25/h4-5,7-10,13,15-19,29H,3,6,11-12,14H2,1-2H3.
What are the key properties of ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate?
ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate has a molecular weight of 501.05 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate is sourced from PubChem (CID 10815266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).