tert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate

C24H33FN2O5S — CID 167519086

IUPACtert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate
SMILESCc1cc(CCO)c(S(=O)(=O)NC(C(=O)OC(C)(C)C)C(C)c2c(F)ccc(C)c2C)cn1
InChIInChI=1S/C24H33FN2O5S/c1-14-8-9-19(25)21(16(14)3)17(4)22(23(29)32-24(5,6)7)27-33(30,31)20-13-26-15(2)12-18(20)10-11-28/h8-9,12-13,17,22,27-28H,10-11H2,1-7H3
InChIKeyYDHSFJPPDMNOMW-UHFFFAOYSA-N
MW480.60 g/mol
LogP3.47
Rot. Bonds8

About tert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate

tert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate (PubChem CID 167519086) has the molecular formula C24H33FN2O5S and a molecular weight of 480.60 g/mol. Its IUPAC name is tert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate
PubChem CID167519086
Molecular FormulaC24H33FN2O5S
Molecular Weight480.60 g/mol
Exact Mass480.21
IUPAC Nametert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate
SMILESCc1cc(CCO)c(S(=O)(=O)NC(C(=O)OC(C)(C)C)C(C)c2c(F)ccc(C)c2C)cn1
InChIInChI=1S/C24H33FN2O5S/c1-14-8-9-19(25)21(16(14)3)17(4)22(23(29)32-24(5,6)7)27-33(30,31)20-13-26-15(2)12-18(20)10-11-28/h8-9,12-13,17,22,27-28H,10-11H2,1-7H3
InChIKeyYDHSFJPPDMNOMW-UHFFFAOYSA-N
XLogP3.47
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate
CID 171096758
5-chloro-2-[[3-(6-fluoro-2,3-dimethylphenyl)-1-hydrazinyl-1-oxobutan-2-yl]sulfamoyl]benzamide
CID 155284348
5-chloro-2-[[(2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)-1-hydrazinyl-1-oxobutan-2-yl]sulfamoyl]benzamide
CID 142600999
2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide
CID 171580476
tert-butyl (2S)-2-[[2-(aminomethyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 59461671
carbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate
CID 155174354
2,5-dichloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide
CID 171580472
tert-butyl N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]carbamate
CID 167519268
5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid
CID 138520399
methyl 4-fluoro-5-(2-hydroxyethyl)-2-methylbenzoate
CID 117302808
tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate
CID 103585492
methyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate
CID 155453212

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate?
The IUPAC name of tert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate (CID 167519086) is tert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate.
What is the SMILES notation for tert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate?
The canonical SMILES for tert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate is Cc1cc(CCO)c(S(=O)(=O)NC(C(=O)OC(C)(C)C)C(C)c2c(F)ccc(C)c2C)cn1.
What is the InChIKey of tert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate?
The InChIKey is YDHSFJPPDMNOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O5S/c1-14-8-9-19(25)21(16(14)3)17(4)22(23(29)32-24(5,6)7)27-33(30,31)20-13-26-15(2)12-18(20)10-11-28/h8-9,12-13,17,22,27-28H,10-11H2,1-7H3.
What are the key properties of tert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate?
tert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate has a molecular weight of 480.60 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate is sourced from PubChem (CID 167519086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).