azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone

C18H21NO4S — CID 4790235

IUPACazepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCCCCC1
InChIInChI=1S/C18H21NO4S/c20-18(19-12-6-1-2-7-13-19)17-11-10-15(23-17)14-24(21,22)16-8-4-3-5-9-16/h3-5,8-11H,1-2,6-7,12-14H2
InChIKeyMXPBGDVMHISUJU-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.27
Rot. Bonds4

About azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone

azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone (PubChem CID 4790235) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone
PubChem CID4790235
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Nameazepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCCCCC1
InChIInChI=1S/C18H21NO4S/c20-18(19-12-6-1-2-7-13-19)17-11-10-15(23-17)14-24(21,22)16-8-4-3-5-9-16/h3-5,8-11H,1-2,6-7,12-14H2
InChIKeyMXPBGDVMHISUJU-UHFFFAOYSA-N
XLogP3.27
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(benzenesulfonylmethyl)furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3242171
[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5307714
[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 20859632
[5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 102554617
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26865488
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38573978
[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 5307553
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 26713370
[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 3593661
1-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55951373
ethyl 6-[4-[5-(benzenesulfonylmethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 47084231
(4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone
CID 3593870

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone (CID 4790235) is azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone is O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone?
The InChIKey is MXPBGDVMHISUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c20-18(19-12-6-1-2-7-13-19)17-11-10-15(23-17)14-24(21,22)16-8-4-3-5-9-16/h3-5,8-11H,1-2,6-7,12-14H2.
What are the key properties of azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone?
azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone has a molecular weight of 347.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 4790235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).