N-(3-oxo-1-propan-2-ylsulfonylazepan-4-yl)formamide

C10H18N2O4S — CID 21031052

IUPACN-(3-oxo-1-propan-2-ylsulfonylazepan-4-yl)formamide
SMILESCC(C)S(=O)(=O)N1CCCC(NC=O)C(=O)C1
InChIInChI=1S/C10H18N2O4S/c1-8(2)17(15,16)12-5-3-4-9(11-7-13)10(14)6-12/h7-9H,3-6H2,1-2H3,(H,11,13)
InChIKeyKXNGTESSAXDVIU-UHFFFAOYSA-N
MW262.33 g/mol
LogP-0.50
Rot. Bonds4

About N-(3-oxo-1-propan-2-ylsulfonylazepan-4-yl)formamide

N-(3-oxo-1-propan-2-ylsulfonylazepan-4-yl)formamide (PubChem CID 21031052) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is N-(3-oxo-1-propan-2-ylsulfonylazepan-4-yl)formamide.

Molecular Properties

Compound NameN-(3-oxo-1-propan-2-ylsulfonylazepan-4-yl)formamide
PubChem CID21031052
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC NameN-(3-oxo-1-propan-2-ylsulfonylazepan-4-yl)formamide
SMILESCC(C)S(=O)(=O)N1CCCC(NC=O)C(=O)C1
InChIInChI=1S/C10H18N2O4S/c1-8(2)17(15,16)12-5-3-4-9(11-7-13)10(14)6-12/h7-9H,3-6H2,1-2H3,(H,11,13)
InChIKeyKXNGTESSAXDVIU-UHFFFAOYSA-N
XLogP-0.50
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-oxo-1-propan-2-ylsulfonylazepan-4-yl)formamide?
The IUPAC name of N-(3-oxo-1-propan-2-ylsulfonylazepan-4-yl)formamide (CID 21031052) is N-(3-oxo-1-propan-2-ylsulfonylazepan-4-yl)formamide.
What is the SMILES notation for N-(3-oxo-1-propan-2-ylsulfonylazepan-4-yl)formamide?
The canonical SMILES for N-(3-oxo-1-propan-2-ylsulfonylazepan-4-yl)formamide is CC(C)S(=O)(=O)N1CCCC(NC=O)C(=O)C1.
What is the InChIKey of N-(3-oxo-1-propan-2-ylsulfonylazepan-4-yl)formamide?
The InChIKey is KXNGTESSAXDVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-8(2)17(15,16)12-5-3-4-9(11-7-13)10(14)6-12/h7-9H,3-6H2,1-2H3,(H,11,13).
What are the key properties of N-(3-oxo-1-propan-2-ylsulfonylazepan-4-yl)formamide?
N-(3-oxo-1-propan-2-ylsulfonylazepan-4-yl)formamide has a molecular weight of 262.33 g/mol, XLogP of -0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-1-propan-2-ylsulfonylazepan-4-yl)formamide is sourced from PubChem (CID 21031052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).