N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide

C19H26N2O4S3 — CID 59980384

IUPACN-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C)=C(SCCCS(=O)(=O)NCc3ccccc3)S[C@H]12
InChIInChI=1S/C19H26N2O4S3/c1-3-15(22)16-17(23)21-13(2)19(27-18(16)21)26-10-7-11-28(24,25)20-12-14-8-5-4-6-9-14/h4-6,8-9,15-16,18,20,22H,3,7,10-12H2,1-2H3/t15-,16+,18+/m0/s1
InChIKeyDMCBJIZGONHXOB-LZLYRXPVSA-N
MW442.63 g/mol
LogP2.72
Rot. Bonds10

About N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide

N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide (PubChem CID 59980384) has the molecular formula C19H26N2O4S3 and a molecular weight of 442.63 g/mol. Its IUPAC name is N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide
PubChem CID59980384
Molecular FormulaC19H26N2O4S3
Molecular Weight442.63 g/mol
Exact Mass442.11
IUPAC NameN-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C)=C(SCCCS(=O)(=O)NCc3ccccc3)S[C@H]12
InChIInChI=1S/C19H26N2O4S3/c1-3-15(22)16-17(23)21-13(2)19(27-18(16)21)26-10-7-11-28(24,25)20-12-14-8-5-4-6-9-14/h4-6,8-9,15-16,18,20,22H,3,7,10-12H2,1-2H3/t15-,16+,18+/m0/s1
InChIKeyDMCBJIZGONHXOB-LZLYRXPVSA-N
XLogP2.72
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide with MolForge

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Related Compounds

N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide
CID 59980460
N-benzylpentadecane-1-sulfonamide
CID 14025944
N-[(4-methylphenyl)methyl]-3-phenylpropane-1-sulfonamide
CID 113098105
(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59980391
N-benzyl-4-chlorobutane-1-sulfonamide
CID 116814854
4-[(4-methylphenyl)methylsulfamoyl]butanoic acid
CID 28513518
(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59980306
N-[ethylidene-(2-ethylsulfanylethyl)-oxo-λ6-sulfanyl]-1-phenylmethanamine
CID 143245984
N-[[4-(benzamidocarbamoyl)phenyl]methyl]butane-1-sulfonamide
CID 70166510
N-[(5-benzyl-4-methyl-1,3-thiazol-2-yl)methyl]butane-1-sulfonamide
CID 110421328
benzylsulfamic acid;ethane
CID 154691965
N-benzyl-2-piperidin-4-ylethanesulfonamide
CID 60890567

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide?
The IUPAC name of N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide (CID 59980384) is N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide.
What is the SMILES notation for N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide?
The canonical SMILES for N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide is CC[C@H](O)[C@@H]1C(=O)N2C(C)=C(SCCCS(=O)(=O)NCc3ccccc3)S[C@H]12.
What is the InChIKey of N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide?
The InChIKey is DMCBJIZGONHXOB-LZLYRXPVSA-N. The full InChI is InChI=1S/C19H26N2O4S3/c1-3-15(22)16-17(23)21-13(2)19(27-18(16)21)26-10-7-11-28(24,25)20-12-14-8-5-4-6-9-14/h4-6,8-9,15-16,18,20,22H,3,7,10-12H2,1-2H3/t15-,16+,18+/m0/s1.
What are the key properties of N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide?
N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide has a molecular weight of 442.63 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide is sourced from PubChem (CID 59980384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).