1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide

C25H36N4O6S — CID 135332592

IUPAC1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide
SMILESCCCc1c(C=O)c(C)c(C(N)=O)n1Nc1cc(S(=O)(=O)N2CCC(CCO)CC2)ccc1OCC
InChIInChI=1S/C25H36N4O6S/c1-4-6-22-20(16-31)17(3)24(25(26)32)29(22)27-21-15-19(7-8-23(21)35-5-2)36(33,34)28-12-9-18(10-13-28)11-14-30/h7-8,15-16,18,27,30H,4-6,9-14H2,1-3H3,(H2,26,32)
InChIKeyONHBASLBXDEZKF-UHFFFAOYSA-N
MW520.65 g/mol
LogP2.72
Rot. Bonds12

About 1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide

1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide (PubChem CID 135332592) has the molecular formula C25H36N4O6S and a molecular weight of 520.65 g/mol. Its IUPAC name is 1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide
PubChem CID135332592
Molecular FormulaC25H36N4O6S
Molecular Weight520.65 g/mol
Exact Mass520.24
IUPAC Name1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide
SMILESCCCc1c(C=O)c(C)c(C(N)=O)n1Nc1cc(S(=O)(=O)N2CCC(CCO)CC2)ccc1OCC
InChIInChI=1S/C25H36N4O6S/c1-4-6-22-20(16-31)17(3)24(25(26)32)29(22)27-21-15-19(7-8-23(21)35-5-2)36(33,34)28-12-9-18(10-13-28)11-14-30/h7-8,15-16,18,27,30H,4-6,9-14H2,1-3H3,(H2,26,32)
InChIKeyONHBASLBXDEZKF-UHFFFAOYSA-N
XLogP2.72
TPSA143.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide
CID 135385209
2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate
CID 135385645
N-[5-(azepan-1-ylsulfonyl)-2-ethoxyphenyl]acetamide
CID 6458874
2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 175704232
5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide
CID 171134249
1-(3-ethoxy-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 934597
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethylbenzamide
CID 7761104
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3-methylbutanamide
CID 26265845
N-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 6492327
trans-(1R,2R)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-2-methylcyclopropane-1-carboxamide
CID 8892125
3-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyanilino]-1-methyl-4-propylpyrrole-2-carboxamide
CID 135385426
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide?
The IUPAC name of 1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide (CID 135332592) is 1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide.
What is the SMILES notation for 1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide?
The canonical SMILES for 1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide is CCCc1c(C=O)c(C)c(C(N)=O)n1Nc1cc(S(=O)(=O)N2CCC(CCO)CC2)ccc1OCC.
What is the InChIKey of 1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide?
The InChIKey is ONHBASLBXDEZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O6S/c1-4-6-22-20(16-31)17(3)24(25(26)32)29(22)27-21-15-19(7-8-23(21)35-5-2)36(33,34)28-12-9-18(10-13-28)11-14-30/h7-8,15-16,18,27,30H,4-6,9-14H2,1-3H3,(H2,26,32).
What are the key properties of 1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide?
1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide has a molecular weight of 520.65 g/mol, XLogP of 2.72, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]-4-formyl-3-methyl-5-propylpyrrole-2-carboxamide is sourced from PubChem (CID 135332592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).