diethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate

C22H25N3O8S — CID 167437404

IUPACdiethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)c1ccco1
InChIInChI=1S/C22H25N3O8S/c1-4-30-21(26)19(22(27)31-5-2)20(17-7-6-12-32-17)23-15-8-10-16(11-9-15)34(28,29)25-18-13-14(3)33-24-18/h6-13,19-20,23H,4-5H2,1-3H3,(H,24,25)/t20-/m1/s1
InChIKeyONBQLKSLDKDABF-HXUWFJFHSA-N
MW491.52 g/mol
LogP3.27
Rot. Bonds11

About diethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate

diethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate (PubChem CID 167437404) has the molecular formula C22H25N3O8S and a molecular weight of 491.52 g/mol. Its IUPAC name is diethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate
PubChem CID167437404
Molecular FormulaC22H25N3O8S
Molecular Weight491.52 g/mol
Exact Mass491.14
IUPAC Namediethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)c1ccco1
InChIInChI=1S/C22H25N3O8S/c1-4-30-21(26)19(22(27)31-5-2)20(17-7-6-12-32-17)23-15-8-10-16(11-9-15)34(28,29)25-18-13-14(3)33-24-18/h6-13,19-20,23H,4-5H2,1-3H3,(H,24,25)/t20-/m1/s1
InChIKeyONBQLKSLDKDABF-HXUWFJFHSA-N
XLogP3.27
TPSA149.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide
CID 697515
4-(ethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 62148521
N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide
CID 149149977
benzyl N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamate
CID 22215162
2,6-dimethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzamide
CID 1181025
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]decanamide
CID 19578382
4-(chloroamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 162345507
4-(methanesulfonamido)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 2446459
1-N,4-N-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzene-1,4-dicarboxamide
CID 5175832
CID 57350054
CID 57350054
3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 3097481
2,2-dimethyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
CID 503706

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate?
The IUPAC name of diethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate (CID 167437404) is diethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate?
The canonical SMILES for diethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)c1ccco1.
What is the InChIKey of diethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate?
The InChIKey is ONBQLKSLDKDABF-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O8S/c1-4-30-21(26)19(22(27)31-5-2)20(17-7-6-12-32-17)23-15-8-10-16(11-9-15)34(28,29)25-18-13-14(3)33-24-18/h6-13,19-20,23H,4-5H2,1-3H3,(H,24,25)/t20-/m1/s1.
What are the key properties of diethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate?
diethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate has a molecular weight of 491.52 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(S)-furan-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methyl]propanedioate is sourced from PubChem (CID 167437404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).