methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate

C23H23ClN2O4S — CID 10790087

IUPACmethyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(NS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)cc1
InChIInChI=1S/C23H23ClN2O4S/c1-30-22(27)6-2-4-17-7-9-18(10-8-17)23(19-5-3-15-25-16-19)26-31(28,29)21-13-11-20(24)12-14-21/h3,5,7-16,23,26H,2,4,6H2,1H3
InChIKeyMSTYUGIQWJDIFA-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.30
Rot. Bonds9

About methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate

methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate (PubChem CID 10790087) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate
PubChem CID10790087
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Namemethyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(NS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)cc1
InChIInChI=1S/C23H23ClN2O4S/c1-30-22(27)6-2-4-17-7-9-18(10-8-17)23(19-5-3-15-25-16-19)26-31(28,29)21-13-11-20(24)12-14-21/h3,5,7-16,23,26H,2,4,6H2,1H3
InChIKeyMSTYUGIQWJDIFA-UHFFFAOYSA-N
XLogP4.30
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate with MolForge

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Related Compounds

methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate
CID 139700235
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
4-[4-[[(4-chlorophenyl)sulfonylamino]-(3-fluorophenyl)methyl]phenyl]butanoic acid
CID 10837737
methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate
CID 23353761
methyl 4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]benzoate
CID 15232186
methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate
CID 67706825
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate
CID 10602029
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]-(4-hexylcyclohexyl)methyl]phenyl]butanoate
CID 23353773
methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate
CID 139640725

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate (CID 10790087) is methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(NS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)cc1.
What is the InChIKey of methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate?
The InChIKey is MSTYUGIQWJDIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-30-22(27)6-2-4-17-7-9-18(10-8-17)23(19-5-3-15-25-16-19)26-31(28,29)21-13-11-20(24)12-14-21/h3,5,7-16,23,26H,2,4,6H2,1H3.
What are the key properties of methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate?
methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate has a molecular weight of 458.97 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate is sourced from PubChem (CID 10790087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).