4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one

C7H15N3O3S — CID 65366505

IUPAC4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one
SMILESNCCS(=O)(=O)N1CCCNC(=O)C1
InChIInChI=1S/C7H15N3O3S/c8-2-5-14(12,13)10-4-1-3-9-7(11)6-10/h1-6,8H2,(H,9,11)
InChIKeyMCJSTMPRTSVCHG-UHFFFAOYSA-N
MW221.28 g/mol
LogP-1.90
Rot. Bonds3

About 4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one

4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one (PubChem CID 65366505) has the molecular formula C7H15N3O3S and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one
PubChem CID65366505
Molecular FormulaC7H15N3O3S
Molecular Weight221.28 g/mol
Exact Mass221.08
IUPAC Name4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one
SMILESNCCS(=O)(=O)N1CCCNC(=O)C1
InChIInChI=1S/C7H15N3O3S/c8-2-5-14(12,13)10-4-1-3-9-7(11)6-10/h1-6,8H2,(H,9,11)
InChIKeyMCJSTMPRTSVCHG-UHFFFAOYSA-N
XLogP-1.90
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-1.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one (CID 65366505) is 4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one is NCCS(=O)(=O)N1CCCNC(=O)C1.
What is the InChIKey of 4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one?
The InChIKey is MCJSTMPRTSVCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O3S/c8-2-5-14(12,13)10-4-1-3-9-7(11)6-10/h1-6,8H2,(H,9,11).
What are the key properties of 4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one?
4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one has a molecular weight of 221.28 g/mol, XLogP of -1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 65366505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).