3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid

C23H23ClN2O5S — CID 23285837

IUPAC3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid
SMILESCc1cc(C(C)c2ccc(NS(=O)(=O)CCC(=O)O)cc2)[nH]c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O5S/c1-14-13-20(25-22(14)23(29)17-3-7-18(24)8-4-17)15(2)16-5-9-19(10-6-16)26-32(30,31)12-11-21(27)28/h3-10,13,15,25-26H,11-12H2,1-2H3,(H,27,28)
InChIKeyJGJJERFSOKOQLQ-UHFFFAOYSA-N
MW474.97 g/mol
LogP4.58
Rot. Bonds9

About 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid

3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid (PubChem CID 23285837) has the molecular formula C23H23ClN2O5S and a molecular weight of 474.97 g/mol. Its IUPAC name is 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid
PubChem CID23285837
Molecular FormulaC23H23ClN2O5S
Molecular Weight474.97 g/mol
Exact Mass474.10
IUPAC Name3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid
SMILESCc1cc(C(C)c2ccc(NS(=O)(=O)CCC(=O)O)cc2)[nH]c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O5S/c1-14-13-20(25-22(14)23(29)17-3-7-18(24)8-4-17)15(2)16-5-9-19(10-6-16)26-32(30,31)12-11-21(27)28/h3-10,13,15,25-26H,11-12H2,1-2H3,(H,27,28)
InChIKeyJGJJERFSOKOQLQ-UHFFFAOYSA-N
XLogP4.58
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid with MolForge

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Related Compounds

methyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate
CID 23285868
4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid
CID 23285900
2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid
CID 23286035
N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
CID 23286031
N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide
CID 23285721
N-[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]propan-2-yl]phenyl]methanesulfonamide
CID 54117494
N-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
CID 23286002
N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide
CID 23286016
3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid
CID 43704683
3-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea
CID 23285659
2-[3-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-6-oxopyridazin-1-yl]-N-methylacetamide
CID 54067742
6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one
CID 19958460

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid (CID 23285837) is 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid is Cc1cc(C(C)c2ccc(NS(=O)(=O)CCC(=O)O)cc2)[nH]c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid?
The InChIKey is JGJJERFSOKOQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5S/c1-14-13-20(25-22(14)23(29)17-3-7-18(24)8-4-17)15(2)16-5-9-19(10-6-16)26-32(30,31)12-11-21(27)28/h3-10,13,15,25-26H,11-12H2,1-2H3,(H,27,28).
What are the key properties of 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid?
3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid has a molecular weight of 474.97 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid is sourced from PubChem (CID 23285837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).