3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid

C25H35N3O6S — CID 87605136

IUPAC3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid
SMILESCCc1cc(CC)c(OC)c(C(=O)O)c1NS(=O)(=O)c1ccccc1NCCCN1CCOCC1
InChIInChI=1S/C25H35N3O6S/c1-4-18-17-19(5-2)24(33-3)22(25(29)30)23(18)27-35(31,32)21-10-7-6-9-20(21)26-11-8-12-28-13-15-34-16-14-28/h6-7,9-10,17,26-27H,4-5,8,11-16H2,1-3H3,(H,29,30)
InChIKeyMCGMKQWALSPUGO-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.45
Rot. Bonds12

About 3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid

3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid (PubChem CID 87605136) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is 3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid
PubChem CID87605136
Molecular FormulaC25H35N3O6S
Molecular Weight505.64 g/mol
Exact Mass505.22
IUPAC Name3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid
SMILESCCc1cc(CC)c(OC)c(C(=O)O)c1NS(=O)(=O)c1ccccc1NCCCN1CCOCC1
InChIInChI=1S/C25H35N3O6S/c1-4-18-17-19(5-2)24(33-3)22(25(29)30)23(18)27-35(31,32)21-10-7-6-9-20(21)26-11-8-12-28-13-15-34-16-14-28/h6-7,9-10,17,26-27H,4-5,8,11-16H2,1-3H3,(H,29,30)
InChIKeyMCGMKQWALSPUGO-UHFFFAOYSA-N
XLogP3.45
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid with MolForge

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Related Compounds

2-methylsulfonyl-N-(2-morpholin-4-ylethyl)aniline
CID 43388034
methyl 2-amino-3-(3-morpholin-4-ylpropylamino)benzoate
CID 115544710
3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 62710111
N-[(2-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;oxalic acid
CID 17053127
2-hydroxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 81242131
2-fluoro-4-methoxy-N-(3-morpholin-4-ylpropyl)aniline
CID 82538948
2-(2-methoxyanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 108994975
3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid
CID 68862480
2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
CID 142040370
N-[3-(3-morpholin-4-ylpropylamino)quinoxalin-2-yl]benzenesulfonamide
CID 6471959
N'-[(2-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 44902502
2-(3-morpholin-4-ylpropylamino)-1-phenylpropan-1-one
CID 82100038

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid (CID 87605136) is 3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid is CCc1cc(CC)c(OC)c(C(=O)O)c1NS(=O)(=O)c1ccccc1NCCCN1CCOCC1.
What is the InChIKey of 3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid?
The InChIKey is MCGMKQWALSPUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-4-18-17-19(5-2)24(33-3)22(25(29)30)23(18)27-35(31,32)21-10-7-6-9-20(21)26-11-8-12-28-13-15-34-16-14-28/h6-7,9-10,17,26-27H,4-5,8,11-16H2,1-3H3,(H,29,30).
What are the key properties of 3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid?
3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid has a molecular weight of 505.64 g/mol, XLogP of 3.45, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-2-methoxy-6-[[2-(3-morpholin-4-ylpropylamino)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 87605136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).