(4S)-1-(furan-3-ylsulfonyl)-4-pyridin-4-ylazepane

C15H18N2O3S — CID 164634150

IUPAC(4S)-1-(furan-3-ylsulfonyl)-4-pyridin-4-ylazepane
SMILESO=S(=O)(c1ccoc1)N1CCC[C@H](c2ccncc2)CC1
InChIInChI=1S/C15H18N2O3S/c18-21(19,15-6-11-20-12-15)17-9-1-2-13(5-10-17)14-3-7-16-8-4-14/h3-4,6-8,11-13H,1-2,5,9-10H2/t13-/m0/s1
InChIKeyXHBRYGBNEMALRY-ZDUSSCGKSA-N
MW306.39 g/mol
LogP2.63
Rot. Bonds3

About (4S)-1-(furan-3-ylsulfonyl)-4-pyridin-4-ylazepane

(4S)-1-(furan-3-ylsulfonyl)-4-pyridin-4-ylazepane (PubChem CID 164634150) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (4S)-1-(furan-3-ylsulfonyl)-4-pyridin-4-ylazepane.

Molecular Properties

Compound Name(4S)-1-(furan-3-ylsulfonyl)-4-pyridin-4-ylazepane
PubChem CID164634150
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(4S)-1-(furan-3-ylsulfonyl)-4-pyridin-4-ylazepane
SMILESO=S(=O)(c1ccoc1)N1CCC[C@H](c2ccncc2)CC1
InChIInChI=1S/C15H18N2O3S/c18-21(19,15-6-11-20-12-15)17-9-1-2-13(5-10-17)14-3-7-16-8-4-14/h3-4,6-8,11-13H,1-2,5,9-10H2/t13-/m0/s1
InChIKeyXHBRYGBNEMALRY-ZDUSSCGKSA-N
XLogP2.63
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
CID 25007648
1-[5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
CID 67084120
1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
CID 67084186
Sdccgsbi-0662865.P001
CID 134789760
N-ethyl-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]furan-2-sulfonamide
CID 124743837
2-Methyl-5-[1-(5-methylfuran-2-yl)sulfonylpiperidin-4-yl]pyridine
CID 132358582
N-[(S)-cyclopropyl(pyridin-3-yl)methyl]-2,5-dimethylfuran-3-sulfonamide
CID 164635600
2-[5-methyl-2-(trifluoromethyl)furan-3-yl]sulfonyl-3,4-dihydro-1H-2,6-naphthyridine
CID 68845215
2-Fluoro-3-[3-fluoro-1-(2-methylfuran-3-yl)sulfonylpyrrol-2-yl]pyridine
CID 141428917
(NE)-N-(furan-2-ylmethylidene)pyridine-2-sulfonamide
CID 135057168
N-ethyl-N-(furan-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide
CID 75476531
3-fluoro-N-(furan-3-ylmethyl)-N-methylpyridine-2-sulfonamide
CID 103299881

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(furan-3-ylsulfonyl)-4-pyridin-4-ylazepane?
The IUPAC name of (4S)-1-(furan-3-ylsulfonyl)-4-pyridin-4-ylazepane (CID 164634150) is (4S)-1-(furan-3-ylsulfonyl)-4-pyridin-4-ylazepane.
What is the SMILES notation for (4S)-1-(furan-3-ylsulfonyl)-4-pyridin-4-ylazepane?
The canonical SMILES for (4S)-1-(furan-3-ylsulfonyl)-4-pyridin-4-ylazepane is O=S(=O)(c1ccoc1)N1CCC[C@H](c2ccncc2)CC1.
What is the InChIKey of (4S)-1-(furan-3-ylsulfonyl)-4-pyridin-4-ylazepane?
The InChIKey is XHBRYGBNEMALRY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O3S/c18-21(19,15-6-11-20-12-15)17-9-1-2-13(5-10-17)14-3-7-16-8-4-14/h3-4,6-8,11-13H,1-2,5,9-10H2/t13-/m0/s1.
What are the key properties of (4S)-1-(furan-3-ylsulfonyl)-4-pyridin-4-ylazepane?
(4S)-1-(furan-3-ylsulfonyl)-4-pyridin-4-ylazepane has a molecular weight of 306.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(furan-3-ylsulfonyl)-4-pyridin-4-ylazepane is sourced from PubChem (CID 164634150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).