ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

C25H27N3O6S — CID 47084231

IUPACethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4)o3)CC2)nc1
InChIInChI=1S/C25H27N3O6S/c1-2-33-25(30)19-9-12-23(26-17-19)27-13-6-14-28(16-15-27)24(29)22-11-10-20(34-22)18-35(31,32)21-7-4-3-5-8-21/h3-5,7-12,17H,2,6,13-16,18H2,1H3
InChIKeyIRPBXBLYBZTVRF-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.18
Rot. Bonds7

About ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 47084231) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID47084231
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Nameethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4)o3)CC2)nc1
InChIInChI=1S/C25H27N3O6S/c1-2-33-25(30)19-9-12-23(26-17-19)27-13-6-14-28(16-15-27)24(29)22-11-10-20(34-22)18-35(31,32)21-7-4-3-5-8-21/h3-5,7-12,17H,2,6,13-16,18H2,1H3
InChIKeyIRPBXBLYBZTVRF-UHFFFAOYSA-N
XLogP3.18
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone
CID 4790235
ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 166232461
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783852
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38573978
ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 154869647
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
ethyl 6-[4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 47025638
[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5307714
[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 20859632

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 47084231) is ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4)o3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is IRPBXBLYBZTVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-2-33-25(30)19-9-12-23(26-17-19)27-13-6-14-28(16-15-27)24(29)22-11-10-20(34-22)18-35(31,32)21-7-4-3-5-8-21/h3-5,7-12,17H,2,6,13-16,18H2,1H3.
What are the key properties of ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 47084231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).