4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide

C22H27N5O4S — CID 54229728

IUPAC4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(CN3CCC(NS(=O)(=O)c4ccccc4)CC3)OC2=O)cc1
InChIInChI=1S/C22H27N5O4S/c23-21(24)16-6-8-18(9-7-16)27-15-19(31-22(27)28)14-26-12-10-17(11-13-26)25-32(29,30)20-4-2-1-3-5-20/h1-9,17,19,25H,10-15H2,(H3,23,24)
InChIKeyQIJWOBQORHHTPB-UHFFFAOYSA-N
MW457.56 g/mol
LogP1.74
Rot. Bonds7

About 4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide

4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide (PubChem CID 54229728) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
PubChem CID54229728
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(CN3CCC(NS(=O)(=O)c4ccccc4)CC3)OC2=O)cc1
InChIInChI=1S/C22H27N5O4S/c23-21(24)16-6-8-18(9-7-16)27-15-19(31-22(27)28)14-26-12-10-17(11-13-26)25-32(29,30)20-4-2-1-3-5-20/h1-9,17,19,25H,10-15H2,(H3,23,24)
InChIKeyQIJWOBQORHHTPB-UHFFFAOYSA-N
XLogP1.74
TPSA128.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57111832
4-[(5R)-2-oxo-5-(piperidin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57281582
4-[2-oxo-5-(piperazin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 22078396
4-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 54184282
4-[2-oxo-5-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 54533195
acetic acid;4-[5-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 162332245
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid
CID 19956112
4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 139910168
1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid
CID 71699199
3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118548761
acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 159729512
4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid
CID 10225915

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The IUPAC name of 4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide (CID 54229728) is 4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The canonical SMILES for 4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CC(CN3CCC(NS(=O)(=O)c4ccccc4)CC3)OC2=O)cc1.
What is the InChIKey of 4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The InChIKey is QIJWOBQORHHTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c23-21(24)16-6-8-18(9-7-16)27-15-19(31-22(27)28)14-26-12-10-17(11-13-26)25-32(29,30)20-4-2-1-3-5-20/h1-9,17,19,25H,10-15H2,(H3,23,24).
What are the key properties of 4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide has a molecular weight of 457.56 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(benzenesulfonamido)piperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide is sourced from PubChem (CID 54229728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).