1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane

C28H34N2O5S2 — CID 50875581

IUPAC1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane
SMILESO=S(=O)(c1ccc(-c2ccc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1)N1CCCCCC1
InChIInChI=1S/C28H34N2O5S2/c31-36(32,29-19-5-1-2-6-20-29)25-13-9-23(10-14-25)27-17-18-28(35-27)24-11-15-26(16-12-24)37(33,34)30-21-7-3-4-8-22-30/h9-18H,1-8,19-22H2
InChIKeyKBMMNANKUUPNGA-UHFFFAOYSA-N
MW542.72 g/mol
LogP5.74
Rot. Bonds6

About 1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane

1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane (PubChem CID 50875581) has the molecular formula C28H34N2O5S2 and a molecular weight of 542.72 g/mol. Its IUPAC name is 1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane
PubChem CID50875581
Molecular FormulaC28H34N2O5S2
Molecular Weight542.72 g/mol
Exact Mass542.19
IUPAC Name1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane
SMILESO=S(=O)(c1ccc(-c2ccc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1)N1CCCCCC1
InChIInChI=1S/C28H34N2O5S2/c31-36(32,29-19-5-1-2-6-20-29)25-13-9-23(10-14-25)27-17-18-28(35-27)24-11-15-26(16-12-24)37(33,34)30-21-7-3-4-8-22-30/h9-18H,1-8,19-22H2
InChIKeyKBMMNANKUUPNGA-UHFFFAOYSA-N
XLogP5.74
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
5-phenyl-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole
CID 19258655
(4-piperidin-1-ylsulfonylphenyl)phosphane
CID 142954366
5-(4-acetylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)furan-2-carboxamide
CID 2557228
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
1-[4-[3-(4-piperidin-1-ylsulfonylphenyl)propyl]phenyl]sulfonylpiperidine
CID 124779418
4-(azepan-1-ylsulfonyl)-N-methylaniline
CID 43154646
(4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 19351291
4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 1433317

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane?
The IUPAC name of 1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane (CID 50875581) is 1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane.
What is the SMILES notation for 1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane?
The canonical SMILES for 1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane is O=S(=O)(c1ccc(-c2ccc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1)N1CCCCCC1.
What is the InChIKey of 1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane?
The InChIKey is KBMMNANKUUPNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5S2/c31-36(32,29-19-5-1-2-6-20-29)25-13-9-23(10-14-25)27-17-18-28(35-27)24-11-15-26(16-12-24)37(33,34)30-21-7-3-4-8-22-30/h9-18H,1-8,19-22H2.
What are the key properties of 1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane?
1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane has a molecular weight of 542.72 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane is sourced from PubChem (CID 50875581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).