1-[4-(2-methylcyclopentyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

C14H26N2O3S — CID 136575354

IUPAC1-[4-(2-methylcyclopentyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)C2CCCC2C)CC1
InChIInChI=1S/C14H26N2O3S/c1-3-14(17)15-8-5-9-16(11-10-15)20(18,19)13-7-4-6-12(13)2/h12-13H,3-11H2,1-2H3
InChIKeyALHLITQBSGSWMJ-UHFFFAOYSA-N
MW302.44 g/mol
LogP1.45
Rot. Bonds3

About 1-[4-(2-methylcyclopentyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

1-[4-(2-methylcyclopentyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (PubChem CID 136575354) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[4-(2-methylcyclopentyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylcyclopentyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
PubChem CID136575354
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name1-[4-(2-methylcyclopentyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)C2CCCC2C)CC1
InChIInChI=1S/C14H26N2O3S/c1-3-14(17)15-8-5-9-16(11-10-15)20(18,19)13-7-4-6-12(13)2/h12-13H,3-11H2,1-2H3
InChIKeyALHLITQBSGSWMJ-UHFFFAOYSA-N
XLogP1.45
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylcyclopentyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(2-methylcyclopentyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (CID 136575354) is 1-[4-(2-methylcyclopentyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-methylcyclopentyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-methylcyclopentyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(S(=O)(=O)C2CCCC2C)CC1.
What is the InChIKey of 1-[4-(2-methylcyclopentyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is ALHLITQBSGSWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-3-14(17)15-8-5-9-16(11-10-15)20(18,19)13-7-4-6-12(13)2/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-[4-(2-methylcyclopentyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
1-[4-(2-methylcyclopentyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 302.44 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylcyclopentyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 136575354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).