[4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C30H30N2O9S2 — CID 87692585

IUPAC[4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(S(=O)(=O)c2ccccc2)c(C=O)n1OC(=O)c1c(C)c(S(=O)(=O)c2ccccc2)c(C)n1CC
InChIInChI=1S/C30H30N2O9S2/c1-6-31-21(5)27(42(36,37)22-14-10-8-11-15-22)19(3)25(31)30(35)41-32-24(18-33)28(20(4)26(32)29(34)40-7-2)43(38,39)23-16-12-9-13-17-23/h8-18H,6-7H2,1-5H3
InChIKeyHYRRVUUOLODCHZ-UHFFFAOYSA-N
MW626.71 g/mol
LogP4.16
Rot. Bonds10

About [4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

[4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 87692585) has the molecular formula C30H30N2O9S2 and a molecular weight of 626.71 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID87692585
Molecular FormulaC30H30N2O9S2
Molecular Weight626.71 g/mol
Exact Mass626.14
IUPAC Name[4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(S(=O)(=O)c2ccccc2)c(C=O)n1OC(=O)c1c(C)c(S(=O)(=O)c2ccccc2)c(C)n1CC
InChIInChI=1S/C30H30N2O9S2/c1-6-31-21(5)27(42(36,37)22-14-10-8-11-15-22)19(3)25(31)30(35)41-32-24(18-33)28(20(4)26(32)29(34)40-7-2)43(38,39)23-16-12-9-13-17-23/h8-18H,6-7H2,1-5H3
InChIKeyHYRRVUUOLODCHZ-UHFFFAOYSA-N
XLogP4.16
TPSA147.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-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

ethyl 4-[2-[benzenesulfonyl(ethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679865
ethyl 1-ethyl-3,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate
CID 53005299
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 175924943
ethyl 4-[2-[benzoyl(methyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672812
ethyl 4-[2-[benzenesulfonyl(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672535
ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674310
ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate
CID 130314037
ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-ethylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93146032
methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679530
ethyl 4-[2-[benzoyl(3-ethoxypropyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672799
ethyl 2-(benzenesulfonyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 142757653

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of [4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 87692585) is [4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for [4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for [4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(S(=O)(=O)c2ccccc2)c(C=O)n1OC(=O)c1c(C)c(S(=O)(=O)c2ccccc2)c(C)n1CC.
What is the InChIKey of [4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is HYRRVUUOLODCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O9S2/c1-6-31-21(5)27(42(36,37)22-14-10-8-11-15-22)19(3)25(31)30(35)41-32-24(18-33)28(20(4)26(32)29(34)40-7-2)43(38,39)23-16-12-9-13-17-23/h8-18H,6-7H2,1-5H3.
What are the key properties of [4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
[4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 626.71 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-2-ethoxycarbonyl-5-formyl-3-methylpyrrol-1-yl] 4-(benzenesulfonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 87692585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).