cyclopropyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C10H18N2O3S — CID 53016320

IUPACcyclopropyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C10H18N2O3S/c1-16(14,15)12-6-2-5-11(7-8-12)10(13)9-3-4-9/h9H,2-8H2,1H3
InChIKeyLIFOFFHVNOPPCO-UHFFFAOYSA-N
MW246.33 g/mol
LogP-0.11
Rot. Bonds2

About cyclopropyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

cyclopropyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 53016320) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is cyclopropyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Namecyclopropyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID53016320
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Namecyclopropyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C10H18N2O3S/c1-16(14,15)12-6-2-5-11(7-8-12)10(13)9-3-4-9/h9H,2-8H2,1H3
InChIKeyLIFOFFHVNOPPCO-UHFFFAOYSA-N
XLogP-0.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of cyclopropyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 53016320) is cyclopropyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for cyclopropyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for cyclopropyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is CS(=O)(=O)N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of cyclopropyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is LIFOFFHVNOPPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-16(14,15)12-6-2-5-11(7-8-12)10(13)9-3-4-9/h9H,2-8H2,1H3.
What are the key properties of cyclopropyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
cyclopropyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 246.33 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 53016320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).