ethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate

C27H32ClNO5S — CID 175924943

IUPACethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(S(=O)(=O)c2ccc(C)cc2)c(C)n1CCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C27H32ClNO5S/c1-7-33-27(30)25-20(5)26(35(31,32)23-11-9-17(2)10-12-23)21(6)29(25)13-8-14-34-22-15-18(3)24(28)19(4)16-22/h9-12,15-16H,7-8,13-14H2,1-6H3
InChIKeyKMCRZKXDGXARAA-UHFFFAOYSA-N
MW518.08 g/mol
LogP6.16
Rot. Bonds9

About ethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate

ethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate (PubChem CID 175924943) has the molecular formula C27H32ClNO5S and a molecular weight of 518.08 g/mol. Its IUPAC name is ethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
PubChem CID175924943
Molecular FormulaC27H32ClNO5S
Molecular Weight518.08 g/mol
Exact Mass517.17
IUPAC Nameethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(S(=O)(=O)c2ccc(C)cc2)c(C)n1CCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C27H32ClNO5S/c1-7-33-27(30)25-20(5)26(35(31,32)23-11-9-17(2)10-12-23)21(6)29(25)13-8-14-34-22-15-18(3)24(28)19(4)16-22/h9-12,15-16H,7-8,13-14H2,1-6H3
InChIKeyKMCRZKXDGXARAA-UHFFFAOYSA-N
XLogP6.16
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.08
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrole-2-carboxylic acid
CID 164614027
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(3-methoxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
CID 159106475
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid
CID 161368083
4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide
CID 19219251
[4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 87692585
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(2-hydroxyphenyl)sulfinyl-3,5-dimethylpyrrole-2-carboxylic acid
CID 167092573
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfanylpyrrole-2-carboxylic acid
CID 167092572
ethyl 4-[(2-chloro-4-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 53059355
ethyl 1,3,5-trimethyl-4-[(2,4,6-trimethylphenyl)sulfamoyl]pyrrole-2-carboxylate
CID 53059358
N-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide
CID 175655652
4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
CID 175656993
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid
CID 155988662

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate (CID 175924943) is ethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(S(=O)(=O)c2ccc(C)cc2)c(C)n1CCCOc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of ethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?
The InChIKey is KMCRZKXDGXARAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClNO5S/c1-7-33-27(30)25-20(5)26(35(31,32)23-11-9-17(2)10-12-23)21(6)29(25)13-8-14-34-22-15-18(3)24(28)19(4)16-22/h9-12,15-16H,7-8,13-14H2,1-6H3.
What are the key properties of ethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?
ethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate has a molecular weight of 518.08 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 175924943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).