methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C21H29N3O6S — CID 168561084

IUPACmethyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(N3CCCCCC3)ccc2S(C)(=O)=O)C(=O)N(CCO)C1
InChIInChI=1S/C21H29N3O6S/c1-30-21(27)16-14-24(11-12-25)20(26)19(16)22-17-13-15(7-8-18(17)31(2,28)29)23-9-5-3-4-6-10-23/h7-8,13,22,25H,3-6,9-12,14H2,1-2H3
InChIKeyPVUPMUDBFFMNAR-UHFFFAOYSA-N
MW451.55 g/mol
LogP1.14
Rot. Bonds7

About methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561084) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561084
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Namemethyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(N3CCCCCC3)ccc2S(C)(=O)=O)C(=O)N(CCO)C1
InChIInChI=1S/C21H29N3O6S/c1-30-21(27)16-14-24(11-12-25)20(26)19(16)22-17-13-15(7-8-18(17)31(2,28)29)23-9-5-3-4-6-10-23/h7-8,13,22,25H,3-6,9-12,14H2,1-2H3
InChIKeyPVUPMUDBFFMNAR-UHFFFAOYSA-N
XLogP1.14
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565133
methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561461
methyl 1-(2-hydroxyethyl)-4-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564894
methyl 4-[5-fluoro-2-(methanesulfonamido)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561147
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437
methyl 4-(2,5-dichloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560945
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565831
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-nitrobenzenesulfonic acid
CID 168561653
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426
methyl 4-(5-tert-butyl-2-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561952

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168561084) is methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(N3CCCCCC3)ccc2S(C)(=O)=O)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is PVUPMUDBFFMNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-30-21(27)16-14-24(11-12-25)20(26)19(16)22-17-13-15(7-8-18(17)31(2,28)29)23-9-5-3-4-6-10-23/h7-8,13,22,25H,3-6,9-12,14H2,1-2H3.
What are the key properties of methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 451.55 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).