methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate

C27H31ClN2O4S — CID 139700235

IUPACmethyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C(CCC(C)c2cccnc2)CNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H31ClN2O4S/c1-20(23-4-3-17-29-18-23)5-9-24(19-30-35(32,33)26-14-12-25(28)13-15-26)22-10-6-21(7-11-22)8-16-27(31)34-2/h3-4,6-7,10-15,17-18,20,24,30H,5,8-9,16,19H2,1-2H3
InChIKeyBIPVUCXCVXRHBK-UHFFFAOYSA-N
MW515.08 g/mol
LogP5.49
Rot. Bonds12

About methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate

methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate (PubChem CID 139700235) has the molecular formula C27H31ClN2O4S and a molecular weight of 515.08 g/mol. Its IUPAC name is methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate
PubChem CID139700235
Molecular FormulaC27H31ClN2O4S
Molecular Weight515.08 g/mol
Exact Mass514.17
IUPAC Namemethyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C(CCC(C)c2cccnc2)CNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H31ClN2O4S/c1-20(23-4-3-17-29-18-23)5-9-24(19-30-35(32,33)26-14-12-25(28)13-15-26)22-10-6-21(7-11-22)8-16-27(31)34-2/h3-4,6-7,10-15,17-18,20,24,30H,5,8-9,16,19H2,1-2H3
InChIKeyBIPVUCXCVXRHBK-UHFFFAOYSA-N
XLogP5.49
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.08
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate with MolForge

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Related Compounds

methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-pyridin-3-ylmethyl]phenyl]butanoate
CID 10790087
6-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexanoic acid;hydrochloride
CID 45262145
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid
CID 10002506
3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid
CID 139688596
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid;hydrochloride
CID 45262201
methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate
CID 10478117
ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate
CID 10815266
2-benzyl-7-[(4-chlorophenyl)sulfonylamino]-6-pyridin-3-ylheptanoic acid
CID 68672777
methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate
CID 19874753
3-[4-[2-[(4-chlorophenyl)sulfonylamino]-1-hydroxyethyl]phenyl]propanoic acid
CID 14536999
methyl 4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]benzoate
CID 15232186
methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate
CID 10096207

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate (CID 139700235) is methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate is COC(=O)CCc1ccc(C(CCC(C)c2cccnc2)CNS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate?
The InChIKey is BIPVUCXCVXRHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O4S/c1-20(23-4-3-17-29-18-23)5-9-24(19-30-35(32,33)26-14-12-25(28)13-15-26)22-10-6-21(7-11-22)8-16-27(31)34-2/h3-4,6-7,10-15,17-18,20,24,30H,5,8-9,16,19H2,1-2H3.
What are the key properties of methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate?
methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate has a molecular weight of 515.08 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate is sourced from PubChem (CID 139700235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).