N-[4-[[(8R,10S)-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]butyl]acetamide

C16H31N3O4S — CID 122651412

IUPACN-[4-[[(8R,10S)-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]butyl]acetamide
SMILESCOC[C@@H]1C[C@@H]2CN(S(=O)(=O)CCCCNC(C)=O)CCCCN12
InChIInChI=1S/C16H31N3O4S/c1-14(20)17-7-3-6-10-24(21,22)18-8-4-5-9-19-15(12-18)11-16(19)13-23-2/h15-16H,3-13H2,1-2H3,(H,17,20)/t15-,16+/m1/s1
InChIKeyUSENOWKUSLMIRR-CVEARBPZSA-N
MW361.51 g/mol
LogP0.42
Rot. Bonds8

About N-[4-[[(8R,10S)-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]butyl]acetamide

N-[4-[[(8R,10S)-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]butyl]acetamide (PubChem CID 122651412) has the molecular formula C16H31N3O4S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-[4-[[(8R,10S)-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(8R,10S)-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]butyl]acetamide
PubChem CID122651412
Molecular FormulaC16H31N3O4S
Molecular Weight361.51 g/mol
Exact Mass361.20
IUPAC NameN-[4-[[(8R,10S)-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]butyl]acetamide
SMILESCOC[C@@H]1C[C@@H]2CN(S(=O)(=O)CCCCNC(C)=O)CCCCN12
InChIInChI=1S/C16H31N3O4S/c1-14(20)17-7-3-6-10-24(21,22)18-8-4-5-9-19-15(12-18)11-16(19)13-23-2/h15-16H,3-13H2,1-2H3,(H,17,20)/t15-,16+/m1/s1
InChIKeyUSENOWKUSLMIRR-CVEARBPZSA-N
XLogP0.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(8R,10S)-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]butyl]acetamide?
The IUPAC name of N-[4-[[(8R,10S)-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]butyl]acetamide (CID 122651412) is N-[4-[[(8R,10S)-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]butyl]acetamide.
What is the SMILES notation for N-[4-[[(8R,10S)-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]butyl]acetamide?
The canonical SMILES for N-[4-[[(8R,10S)-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]butyl]acetamide is COC[C@@H]1C[C@@H]2CN(S(=O)(=O)CCCCNC(C)=O)CCCCN12.
What is the InChIKey of N-[4-[[(8R,10S)-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]butyl]acetamide?
The InChIKey is USENOWKUSLMIRR-CVEARBPZSA-N. The full InChI is InChI=1S/C16H31N3O4S/c1-14(20)17-7-3-6-10-24(21,22)18-8-4-5-9-19-15(12-18)11-16(19)13-23-2/h15-16H,3-13H2,1-2H3,(H,17,20)/t15-,16+/m1/s1.
What are the key properties of N-[4-[[(8R,10S)-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]butyl]acetamide?
N-[4-[[(8R,10S)-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]butyl]acetamide has a molecular weight of 361.51 g/mol, XLogP of 0.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(8R,10S)-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]butyl]acetamide is sourced from PubChem (CID 122651412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).