N-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C17H25FN6O5S — CID 90810755

IUPACN-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILES[H]/N=C/N(CCNS(=O)(=O)N(C)C)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1F
InChIInChI=1S/C17H25FN6O5S/c1-12(25)20-9-14-10-24(17(26)29-14)13-4-5-16(15(18)8-13)23(11-19)7-6-21-30(27,28)22(2)3/h4-5,8,11,14,19,21H,6-7,9-10H2,1-3H3,(H,20,25)/b19-11+
InChIKeyMJKSZWQBPVXVBU-YBFXNURJSA-N
MW444.49 g/mol
LogP0.10
Rot. Bonds10

About N-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 90810755) has the molecular formula C17H25FN6O5S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID90810755
Molecular FormulaC17H25FN6O5S
Molecular Weight444.49 g/mol
Exact Mass444.16
IUPAC NameN-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILES[H]/N=C/N(CCNS(=O)(=O)N(C)C)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1F
InChIInChI=1S/C17H25FN6O5S/c1-12(25)20-9-14-10-24(17(26)29-14)13-4-5-16(15(18)8-13)23(11-19)7-6-21-30(27,28)22(2)3/h4-5,8,11,14,19,21H,6-7,9-10H2,1-3H3,(H,20,25)/b19-11+
InChIKeyMJKSZWQBPVXVBU-YBFXNURJSA-N
XLogP0.10
TPSA135.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 50.10
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

N-[[(5S)-3-[3-fluoro-4-[2-formamidoethyl(methanimidoyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 88931232
N-[[3-[4-[2-aminoethyl(methanimidoyl)amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 89083126
2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 91587813
N-[[3-[4-[ethenyl(propyl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 91428391
N-[[(5R)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-5-(methanesulfonamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10392453
N-[[(5S)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15164522
N-[[(5S)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15433046
4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoic acid
CID 129386385
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20666078
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[(5S)-3-[4-[3-(difluoromethylidene)azetidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70196493

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 90810755) is N-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is [H]/N=C/N(CCNS(=O)(=O)N(C)C)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1F.
What is the InChIKey of N-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is MJKSZWQBPVXVBU-YBFXNURJSA-N. The full InChI is InChI=1S/C17H25FN6O5S/c1-12(25)20-9-14-10-24(17(26)29-14)13-4-5-16(15(18)8-13)23(11-19)7-6-21-30(27,28)22(2)3/h4-5,8,11,14,19,21H,6-7,9-10H2,1-3H3,(H,20,25)/b19-11+.
What are the key properties of N-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 444.49 g/mol, XLogP of 0.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[2-(dimethylsulfamoylamino)ethyl-methanimidoylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 90810755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).