N-[1-(2-cyanophenyl)sulfonyl-3-oxoazepan-4-yl]formamide

C14H15N3O4S — CID 58824728

IUPACN-[1-(2-cyanophenyl)sulfonyl-3-oxoazepan-4-yl]formamide
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCC(NC=O)C(=O)C1
InChIInChI=1S/C14H15N3O4S/c15-8-11-4-1-2-6-14(11)22(20,21)17-7-3-5-12(16-10-18)13(19)9-17/h1-2,4,6,10,12H,3,5,7,9H2,(H,16,18)
InChIKeyQMJMIAGQUWICDY-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.03
Rot. Bonds4

About N-[1-(2-cyanophenyl)sulfonyl-3-oxoazepan-4-yl]formamide

N-[1-(2-cyanophenyl)sulfonyl-3-oxoazepan-4-yl]formamide (PubChem CID 58824728) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-[1-(2-cyanophenyl)sulfonyl-3-oxoazepan-4-yl]formamide.

Molecular Properties

Compound NameN-[1-(2-cyanophenyl)sulfonyl-3-oxoazepan-4-yl]formamide
PubChem CID58824728
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC NameN-[1-(2-cyanophenyl)sulfonyl-3-oxoazepan-4-yl]formamide
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCC(NC=O)C(=O)C1
InChIInChI=1S/C14H15N3O4S/c15-8-11-4-1-2-6-14(11)22(20,21)17-7-3-5-12(16-10-18)13(19)9-17/h1-2,4,6,10,12H,3,5,7,9H2,(H,16,18)
InChIKeyQMJMIAGQUWICDY-UHFFFAOYSA-N
XLogP0.03
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.03
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 N-[1-(2-cyanophenyl)sulfonyl-3-oxoazepan-4-yl]formamide?
The IUPAC name of N-[1-(2-cyanophenyl)sulfonyl-3-oxoazepan-4-yl]formamide (CID 58824728) is N-[1-(2-cyanophenyl)sulfonyl-3-oxoazepan-4-yl]formamide.
What is the SMILES notation for N-[1-(2-cyanophenyl)sulfonyl-3-oxoazepan-4-yl]formamide?
The canonical SMILES for N-[1-(2-cyanophenyl)sulfonyl-3-oxoazepan-4-yl]formamide is N#Cc1ccccc1S(=O)(=O)N1CCCC(NC=O)C(=O)C1.
What is the InChIKey of N-[1-(2-cyanophenyl)sulfonyl-3-oxoazepan-4-yl]formamide?
The InChIKey is QMJMIAGQUWICDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c15-8-11-4-1-2-6-14(11)22(20,21)17-7-3-5-12(16-10-18)13(19)9-17/h1-2,4,6,10,12H,3,5,7,9H2,(H,16,18).
What are the key properties of N-[1-(2-cyanophenyl)sulfonyl-3-oxoazepan-4-yl]formamide?
N-[1-(2-cyanophenyl)sulfonyl-3-oxoazepan-4-yl]formamide has a molecular weight of 321.36 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-cyanophenyl)sulfonyl-3-oxoazepan-4-yl]formamide is sourced from PubChem (CID 58824728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).