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

C24H25ClN2O5S — CID 23285868

IUPACmethyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1ccc(C(C)c2cc(C)c(C(=O)c3ccc(Cl)cc3)[nH]2)cc1
InChIInChI=1S/C24H25ClN2O5S/c1-15-14-21(26-23(15)24(29)18-4-8-19(25)9-5-18)16(2)17-6-10-20(11-7-17)27-33(30,31)13-12-22(28)32-3/h4-11,14,16,26-27H,12-13H2,1-3H3
InChIKeyYLTTZGRKNIFPSD-UHFFFAOYSA-N
MW488.99 g/mol
LogP4.66
Rot. Bonds9

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

methyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate (PubChem CID 23285868) has the molecular formula C24H25ClN2O5S and a molecular weight of 488.99 g/mol. Its IUPAC name is methyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate
PubChem CID23285868
Molecular FormulaC24H25ClN2O5S
Molecular Weight488.99 g/mol
Exact Mass488.12
IUPAC Namemethyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1ccc(C(C)c2cc(C)c(C(=O)c3ccc(Cl)cc3)[nH]2)cc1
InChIInChI=1S/C24H25ClN2O5S/c1-15-14-21(26-23(15)24(29)18-4-8-19(25)9-5-18)16(2)17-6-10-20(11-7-17)27-33(30,31)13-12-22(28)32-3/h4-11,14,16,26-27H,12-13H2,1-3H3
InChIKeyYLTTZGRKNIFPSD-UHFFFAOYSA-N
XLogP4.66
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid
CID 23285837
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-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]propan-2-yl]phenyl]methanesulfonamide
CID 54117494
N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide
CID 23285721
methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate
CID 60675409
methyl 4-[(4-propan-2-ylphenyl)sulfamoyl]butanoate
CID 61460718
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-[6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,1-dimethylurea
CID 23285659
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 methyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate?
The IUPAC name of methyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate (CID 23285868) is methyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)Nc1ccc(C(C)c2cc(C)c(C(=O)c3ccc(Cl)cc3)[nH]2)cc1.
What is the InChIKey of methyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate?
The InChIKey is YLTTZGRKNIFPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5S/c1-15-14-21(26-23(15)24(29)18-4-8-19(25)9-5-18)16(2)17-6-10-20(11-7-17)27-33(30,31)13-12-22(28)32-3/h4-11,14,16,26-27H,12-13H2,1-3H3.
What are the key properties of methyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate?
methyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate has a molecular weight of 488.99 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate is sourced from PubChem (CID 23285868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).