[4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate

C25H31N3O9S — CID 154526156

IUPAC[4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate
SMILESCCOC(=O)C(CN1CCOCC1)NS(=O)(=O)c1ccc(OC(=O)C(CC)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H31N3O9S/c1-3-22(18-5-7-19(8-6-18)28(31)32)24(29)37-20-9-11-21(12-10-20)38(33,34)26-23(25(30)36-4-2)17-27-13-15-35-16-14-27/h5-12,22-23,26H,3-4,13-17H2,1-2H3
InChIKeyITGPGPUGZPTSSF-UHFFFAOYSA-N
MW549.60 g/mol
LogP2.24
Rot. Bonds12

About [4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate

[4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate (PubChem CID 154526156) has the molecular formula C25H31N3O9S and a molecular weight of 549.60 g/mol. Its IUPAC name is [4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate.

Molecular Properties

Compound Name[4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate
PubChem CID154526156
Molecular FormulaC25H31N3O9S
Molecular Weight549.60 g/mol
Exact Mass549.18
IUPAC Name[4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate
SMILESCCOC(=O)C(CN1CCOCC1)NS(=O)(=O)c1ccc(OC(=O)C(CC)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H31N3O9S/c1-3-22(18-5-7-19(8-6-18)28(31)32)24(29)37-20-9-11-21(12-10-20)38(33,34)26-23(25(30)36-4-2)17-27-13-15-35-16-14-27/h5-12,22-23,26H,3-4,13-17H2,1-2H3
InChIKeyITGPGPUGZPTSSF-UHFFFAOYSA-N
XLogP2.24
TPSA154.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801356
1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate
CID 102427295
(4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate
CID 155782764
methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbutanoate
CID 22907030
propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139765015
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
propyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801325
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide
CID 159601767
4-methyl-N-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]benzenesulfonamide
CID 27241664
4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110901

Frequently Asked Questions

What is the IUPAC name of [4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate?
The IUPAC name of [4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate (CID 154526156) is [4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate.
What is the SMILES notation for [4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate?
The canonical SMILES for [4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate is CCOC(=O)C(CN1CCOCC1)NS(=O)(=O)c1ccc(OC(=O)C(CC)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate?
The InChIKey is ITGPGPUGZPTSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O9S/c1-3-22(18-5-7-19(8-6-18)28(31)32)24(29)37-20-9-11-21(12-10-20)38(33,34)26-23(25(30)36-4-2)17-27-13-15-35-16-14-27/h5-12,22-23,26H,3-4,13-17H2,1-2H3.
What are the key properties of [4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate?
[4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate has a molecular weight of 549.60 g/mol, XLogP of 2.24, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-ethoxy-3-morpholin-4-yl-1-oxopropan-2-yl)sulfamoyl]phenyl] 2-(4-nitrophenyl)butanoate is sourced from PubChem (CID 154526156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).