ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate

C44H56N4O8S2 — CID 54293937

IUPACethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate
SMILESCCCCCCOc1ccc(Nc2ccc(NS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc2NC(=O)c2cccc(S(=O)(=O)N=CC(=O)OCC)c2)cc1
InChIInChI=1S/C44H56N4O8S2/c1-9-11-12-13-23-56-36-20-17-34(18-21-36)46-40-22-19-35(48-58(53,54)43-38(30(5)6)25-33(29(3)4)26-39(43)31(7)8)27-41(40)47-44(50)32-15-14-16-37(24-32)57(51,52)45-28-42(49)55-10-2/h14-22,24-31,46,48H,9-13,23H2,1-8H3,(H,47,50)
InChIKeyRZLSCMAXKHLLFQ-UHFFFAOYSA-N
MW833.09 g/mol
LogP10.14
Rot. Bonds20

About ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate

ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate (PubChem CID 54293937) has the molecular formula C44H56N4O8S2 and a molecular weight of 833.09 g/mol. Its IUPAC name is ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate.

Molecular Properties

Compound Nameethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate
PubChem CID54293937
Molecular FormulaC44H56N4O8S2
Molecular Weight833.09 g/mol
Exact Mass832.35
IUPAC Nameethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate
SMILESCCCCCCOc1ccc(Nc2ccc(NS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc2NC(=O)c2cccc(S(=O)(=O)N=CC(=O)OCC)c2)cc1
InChIInChI=1S/C44H56N4O8S2/c1-9-11-12-13-23-56-36-20-17-34(18-21-36)46-40-22-19-35(48-58(53,54)43-38(30(5)6)25-33(29(3)4)26-39(43)31(7)8)27-41(40)47-44(50)32-15-14-16-37(24-32)57(51,52)45-28-42(49)55-10-2/h14-22,24-31,46,48H,9-13,23H2,1-8H3,(H,47,50)
InChIKeyRZLSCMAXKHLLFQ-UHFFFAOYSA-N
XLogP10.14
TPSA169.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.09
LogP ≤ 510.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate with MolForge

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Related Compounds

N-[4-(4-hexoxyanilino)-2-methylsulfonylphenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 54256204
N-[4-(4-methoxy-2-methylanilino)-3-(octylamino)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 70490486
3-[(4-ethoxyphenyl)sulfamoyl]-N-(2-fluoro-4-methylphenyl)benzamide
CID 51547155
3-butan-2-yloxy-N-(4-heptoxyphenyl)benzamide
CID 17149809
3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]benzamide
CID 3874725
3-butoxy-N-(4-heptoxyphenyl)benzamide
CID 4956588
N-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 54048564
N-(3-aminobutyl)-3-[(4-ethoxyphenyl)sulfamoyl]benzamide;hydrochloride
CID 119498833
N-[3-(benzenesulfonamido)-4-methylphenyl]-4-butoxybenzamide
CID 55705690
3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687740
3-[(4-ethoxyphenyl)sulfamoyl]-N-(3-methyl-2-pyridinyl)benzamide
CID 35032875
N-(3-heptoxyphenyl)-4-propan-2-ylbenzamide
CID 17177482

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate?
The IUPAC name of ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate (CID 54293937) is ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate.
What is the SMILES notation for ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate?
The canonical SMILES for ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate is CCCCCCOc1ccc(Nc2ccc(NS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc2NC(=O)c2cccc(S(=O)(=O)N=CC(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate?
The InChIKey is RZLSCMAXKHLLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N4O8S2/c1-9-11-12-13-23-56-36-20-17-34(18-21-36)46-40-22-19-35(48-58(53,54)43-38(30(5)6)25-33(29(3)4)26-39(43)31(7)8)27-41(40)47-44(50)32-15-14-16-37(24-32)57(51,52)45-28-42(49)55-10-2/h14-22,24-31,46,48H,9-13,23H2,1-8H3,(H,47,50).
What are the key properties of ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate?
ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate has a molecular weight of 833.09 g/mol, XLogP of 10.14, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[2-(4-hexoxyanilino)-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]carbamoyl]phenyl]sulfonyliminoacetate is sourced from PubChem (CID 54293937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).