N-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide

C12H22N2O4S — CID 157480861

IUPACN-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide
SMILESCCCCC(=O)NC1CCCN(S(C)(=O)=O)CC1=O
InChIInChI=1S/C12H22N2O4S/c1-3-4-7-12(16)13-10-6-5-8-14(9-11(10)15)19(2,17)18/h10H,3-9H2,1-2H3,(H,13,16)
InChIKeyBWDIXMZSARWBAC-UHFFFAOYSA-N
MW290.39 g/mol
LogP0.29
Rot. Bonds5

About N-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide

N-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide (PubChem CID 157480861) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is N-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide.

Molecular Properties

Compound NameN-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide
PubChem CID157480861
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC NameN-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide
SMILESCCCCC(=O)NC1CCCN(S(C)(=O)=O)CC1=O
InChIInChI=1S/C12H22N2O4S/c1-3-4-7-12(16)13-10-6-5-8-14(9-11(10)15)19(2,17)18/h10H,3-9H2,1-2H3,(H,13,16)
InChIKeyBWDIXMZSARWBAC-UHFFFAOYSA-N
XLogP0.29
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide?
The IUPAC name of N-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide (CID 157480861) is N-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide.
What is the SMILES notation for N-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide?
The canonical SMILES for N-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide is CCCCC(=O)NC1CCCN(S(C)(=O)=O)CC1=O.
What is the InChIKey of N-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide?
The InChIKey is BWDIXMZSARWBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-3-4-7-12(16)13-10-6-5-8-14(9-11(10)15)19(2,17)18/h10H,3-9H2,1-2H3,(H,13,16).
What are the key properties of N-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide?
N-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide has a molecular weight of 290.39 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide is sourced from PubChem (CID 157480861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).