[2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

C22H28N2O5S — CID 18102843

IUPAC[2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCCCCc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1
InChIInChI=1S/C22H28N2O5S/c1-3-4-7-17-8-10-18(11-9-17)21(25)16-29-22(26)20-14-19(15-23(20)2)30(27,28)24-12-5-6-13-24/h8-11,14-15H,3-7,12-13,16H2,1-2H3
InChIKeyQJZJXCPORNPOIN-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.19
Rot. Bonds9

About [2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

[2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 18102843) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is [2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID18102843
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name[2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCCCCc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1
InChIInChI=1S/C22H28N2O5S/c1-3-4-7-17-8-10-18(11-9-17)21(25)16-29-22(26)20-14-19(15-23(20)2)30(27,28)24-12-5-6-13-24/h8-11,14-15H,3-7,12-13,16H2,1-2H3
InChIKeyQJZJXCPORNPOIN-UHFFFAOYSA-N
XLogP3.19
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-methylpyrrole-2-carboxylate
CID 7554263
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 38525470
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 16573010
[2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 26988206
[2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425856
[2-(4-butylphenyl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42985506
(2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55463542
4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide
CID 53087324
ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 22515771
N-(4-butylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8961050

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (CID 18102843) is [2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for [2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is CCCCc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1.
What is the InChIKey of [2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is QJZJXCPORNPOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-3-4-7-17-8-10-18(11-9-17)21(25)16-29-22(26)20-14-19(15-23(20)2)30(27,28)24-12-5-6-13-24/h8-11,14-15H,3-7,12-13,16H2,1-2H3.
What are the key properties of [2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
[2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 18102843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).