4-amino-2-[1-(benzenesulfonyl)azepan-3-yl]pyridine-3-carbaldehyde

C18H21N3O3S — CID 171504512

IUPAC4-amino-2-[1-(benzenesulfonyl)azepan-3-yl]pyridine-3-carbaldehyde
SMILESNc1ccnc(C2CCCCN(S(=O)(=O)c3ccccc3)C2)c1C=O
InChIInChI=1S/C18H21N3O3S/c19-17-9-10-20-18(16(17)13-22)14-6-4-5-11-21(12-14)25(23,24)15-7-2-1-3-8-15/h1-3,7-10,13-14H,4-6,11-12H2,(H2,19,20)
InChIKeyKUJDPUUVNFFXDP-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.43
Rot. Bonds4

About 4-amino-2-[1-(benzenesulfonyl)azepan-3-yl]pyridine-3-carbaldehyde

4-amino-2-[1-(benzenesulfonyl)azepan-3-yl]pyridine-3-carbaldehyde (PubChem CID 171504512) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-amino-2-[1-(benzenesulfonyl)azepan-3-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-amino-2-[1-(benzenesulfonyl)azepan-3-yl]pyridine-3-carbaldehyde
PubChem CID171504512
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-amino-2-[1-(benzenesulfonyl)azepan-3-yl]pyridine-3-carbaldehyde
SMILESNc1ccnc(C2CCCCN(S(=O)(=O)c3ccccc3)C2)c1C=O
InChIInChI=1S/C18H21N3O3S/c19-17-9-10-20-18(16(17)13-22)14-6-4-5-11-21(12-14)25(23,24)15-7-2-1-3-8-15/h1-3,7-10,13-14H,4-6,11-12H2,(H2,19,20)
InChIKeyKUJDPUUVNFFXDP-UHFFFAOYSA-N
XLogP2.43
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[1-(benzenesulfonyl)azepan-3-yl]pyridine-3-carbaldehyde?
The IUPAC name of 4-amino-2-[1-(benzenesulfonyl)azepan-3-yl]pyridine-3-carbaldehyde (CID 171504512) is 4-amino-2-[1-(benzenesulfonyl)azepan-3-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 4-amino-2-[1-(benzenesulfonyl)azepan-3-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 4-amino-2-[1-(benzenesulfonyl)azepan-3-yl]pyridine-3-carbaldehyde is Nc1ccnc(C2CCCCN(S(=O)(=O)c3ccccc3)C2)c1C=O.
What is the InChIKey of 4-amino-2-[1-(benzenesulfonyl)azepan-3-yl]pyridine-3-carbaldehyde?
The InChIKey is KUJDPUUVNFFXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c19-17-9-10-20-18(16(17)13-22)14-6-4-5-11-21(12-14)25(23,24)15-7-2-1-3-8-15/h1-3,7-10,13-14H,4-6,11-12H2,(H2,19,20).
What are the key properties of 4-amino-2-[1-(benzenesulfonyl)azepan-3-yl]pyridine-3-carbaldehyde?
4-amino-2-[1-(benzenesulfonyl)azepan-3-yl]pyridine-3-carbaldehyde has a molecular weight of 359.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[1-(benzenesulfonyl)azepan-3-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 171504512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).