4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid

C22H33ClN2O5S3 — CID 67058989

IUPAC4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid
SMILESCN(CC(O)CNC(C)(C)CCCc1ccsc1)S(=O)(=O)c1cc(CCCC(=O)O)c(Cl)s1
InChIInChI=1S/C22H33ClN2O5S3/c1-22(2,10-5-6-16-9-11-31-15-16)24-13-18(26)14-25(3)33(29,30)20-12-17(21(23)32-20)7-4-8-19(27)28/h9,11-12,15,18,24,26H,4-8,10,13-14H2,1-3H3,(H,27,28)
InChIKeyNKGMAHBNYUMCSE-UHFFFAOYSA-N
MW537.17 g/mol
LogP4.24
Rot. Bonds15

About 4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid

4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid (PubChem CID 67058989) has the molecular formula C22H33ClN2O5S3 and a molecular weight of 537.17 g/mol. Its IUPAC name is 4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid
PubChem CID67058989
Molecular FormulaC22H33ClN2O5S3
Molecular Weight537.17 g/mol
Exact Mass536.12
IUPAC Name4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid
SMILESCN(CC(O)CNC(C)(C)CCCc1ccsc1)S(=O)(=O)c1cc(CCCC(=O)O)c(Cl)s1
InChIInChI=1S/C22H33ClN2O5S3/c1-22(2,10-5-6-16-9-11-31-15-16)24-13-18(26)14-25(3)33(29,30)20-12-17(21(23)32-20)7-4-8-19(27)28/h9,11-12,15,18,24,26H,4-8,10,13-14H2,1-3H3,(H,27,28)
InChIKeyNKGMAHBNYUMCSE-UHFFFAOYSA-N
XLogP4.24
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.17
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid with MolForge

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Related Compounds

3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 59162139
3-[3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 59162152
4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid
CID 67059498
3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid
CID 59162545
4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
CID 67059524
4-[3-fluoro-5-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
CID 59162107
3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67058923
2-[4-[3-[[(2R)-3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 159016918
3-[2-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059082
3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059112
3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059231
4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide
CID 67059592

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid?
The IUPAC name of 4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid (CID 67058989) is 4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid.
What is the SMILES notation for 4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid?
The canonical SMILES for 4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid is CN(CC(O)CNC(C)(C)CCCc1ccsc1)S(=O)(=O)c1cc(CCCC(=O)O)c(Cl)s1.
What is the InChIKey of 4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid?
The InChIKey is NKGMAHBNYUMCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O5S3/c1-22(2,10-5-6-16-9-11-31-15-16)24-13-18(26)14-25(3)33(29,30)20-12-17(21(23)32-20)7-4-8-19(27)28/h9,11-12,15,18,24,26H,4-8,10,13-14H2,1-3H3,(H,27,28).
What are the key properties of 4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid?
4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid has a molecular weight of 537.17 g/mol, XLogP of 4.24, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-[[2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]thiophen-3-yl]butanoic acid is sourced from PubChem (CID 67058989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).