azepan-1-yl-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone

C18H20BrNO4S — CID 5307262

IUPACazepan-1-yl-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCCCCC1
InChIInChI=1S/C18H20BrNO4S/c19-14-5-8-16(9-6-14)25(22,23)13-15-7-10-17(24-15)18(21)20-11-3-1-2-4-12-20/h5-10H,1-4,11-13H2
InChIKeyZRQHPJPODZNKGW-UHFFFAOYSA-N
MW426.33 g/mol
LogP4.03
Rot. Bonds4

About azepan-1-yl-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone

azepan-1-yl-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone (PubChem CID 5307262) has the molecular formula C18H20BrNO4S and a molecular weight of 426.33 g/mol. Its IUPAC name is azepan-1-yl-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone
PubChem CID5307262
Molecular FormulaC18H20BrNO4S
Molecular Weight426.33 g/mol
Exact Mass425.03
IUPAC Nameazepan-1-yl-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCCCCC1
InChIInChI=1S/C18H20BrNO4S/c19-14-5-8-16(9-6-14)25(22,23)13-15-7-10-17(24-15)18(21)20-11-3-1-2-4-12-20/h5-10H,1-4,11-13H2
InChIKeyZRQHPJPODZNKGW-UHFFFAOYSA-N
XLogP4.03
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide
CID 4253422
N-(2-methoxyethyl)-5-[(phenylsulfonyl)methyl]-2-furamide
CID 3239466
5-[(4-Bromobenzenesulfonyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]furan-2-carboxamide
CID 5123642
5-[(4-Bromobenzenesulfonyl)methyl]-N-{2-[4-(methylsulfanyl)phenyl]ethyl}furan-2-carboxamide
CID 5123644
(5-{[(4-Methoxyphenyl)sulfonyl]methyl}-2-furyl)(1-pyrrolidinyl)methanone
CID 5307714
[5-[(4-Bromophenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5307777
5-[(4-Bromobenzenesulfonyl)methyl]-N-(3-methoxypropyl)furan-2-carboxamide
CID 5307960
[5-[(2-Methoxyphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5308009
5-[(4-Bromobenzenesulfonyl)methyl]-N-[3-(4-methylpiperazin-1-YL)propyl]furan-2-carboxamide
CID 5308514
Ethyl 1-(5-{[(4-bromophenyl)sulfonyl]methyl}-2-furoyl)piperidine-3-carboxylate
CID 5309394
N-butyl-N-methyl-5-[(2-methylphenyl)sulfonylmethyl]furan-2-carboxamide
CID 5309814
1-{5-[(4-Bromobenzenesulfonyl)methyl]furan-2-carbonyl}-4-(2-fluorophenyl)piperazine
CID 16007751

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone?
The IUPAC name of azepan-1-yl-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone (CID 5307262) is azepan-1-yl-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone is O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone?
The InChIKey is ZRQHPJPODZNKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4S/c19-14-5-8-16(9-6-14)25(22,23)13-15-7-10-17(24-15)18(21)20-11-3-1-2-4-12-20/h5-10H,1-4,11-13H2.
What are the key properties of azepan-1-yl-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone?
azepan-1-yl-[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone has a molecular weight of 426.33 g/mol, XLogP of 4.03, 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-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 5307262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).