methyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate

C20H23N3O8S — CID 139618763

IUPACmethyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)Nc1cc(NS(C)(=O)=O)c(Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O8S/c1-30-20(25)11-7-6-10-19(24)21-15-12-16(22-32(2,28)29)18(13-17(15)23(26)27)31-14-8-4-3-5-9-14/h3-5,8-9,12-13,22H,6-7,10-11H2,1-2H3,(H,21,24)
InChIKeyCINOAARMKZAWIK-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.43
Rot. Bonds11

About methyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate

methyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate (PubChem CID 139618763) has the molecular formula C20H23N3O8S and a molecular weight of 465.48 g/mol. Its IUPAC name is methyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate
PubChem CID139618763
Molecular FormulaC20H23N3O8S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Namemethyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)Nc1cc(NS(C)(=O)=O)c(Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O8S/c1-30-20(25)11-7-6-10-19(24)21-15-12-16(22-32(2,28)29)18(13-17(15)23(26)27)31-14-8-4-3-5-9-14/h3-5,8-9,12-13,22H,6-7,10-11H2,1-2H3,(H,21,24)
InChIKeyCINOAARMKZAWIK-UHFFFAOYSA-N
XLogP3.43
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]acetamide
CID 15285981
N'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide
CID 139635856
2-chloro-N-[4-(2-chlorophenoxy)-5-(methanesulfonamido)-2-nitrophenyl]acetamide
CID 22406118
N-[4-(2-fluorophenoxy)-5-(methanesulfonamido)-2-nitrophenyl]acetamide
CID 139622066
potassium N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 23696305
N-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide
CID 15233441
2-chloro-N-[3-(methanesulfonamido)-4-phenoxyphenyl]acetamide
CID 15285980
N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide
CID 86912979
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate
CID 17258530
N-(5-methoxy-2-phenoxyphenyl)methanesulfonamide
CID 10803650
2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 11329271

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate?
The IUPAC name of methyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate (CID 139618763) is methyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate?
The canonical SMILES for methyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate is COC(=O)CCCCC(=O)Nc1cc(NS(C)(=O)=O)c(Oc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate?
The InChIKey is CINOAARMKZAWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O8S/c1-30-20(25)11-7-6-10-19(24)21-15-12-16(22-32(2,28)29)18(13-17(15)23(26)27)31-14-8-4-3-5-9-14/h3-5,8-9,12-13,22H,6-7,10-11H2,1-2H3,(H,21,24).
What are the key properties of methyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate?
methyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate has a molecular weight of 465.48 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate is sourced from PubChem (CID 139618763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).