N'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide

C20H24N4O7S — CID 139635856

IUPACN'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide
SMILESCCCCCNC(=O)C(=O)Nc1cc(NS(C)(=O)=O)c(Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O7S/c1-3-4-8-11-21-19(25)20(26)22-15-12-16(23-32(2,29)30)18(13-17(15)24(27)28)31-14-9-6-5-7-10-14/h5-7,9-10,12-13,23H,3-4,8,11H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyLKKSJIZIAYMPSO-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.00
Rot. Bonds10

About N'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide

N'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide (PubChem CID 139635856) has the molecular formula C20H24N4O7S and a molecular weight of 464.50 g/mol. Its IUPAC name is N'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide.

Molecular Properties

Compound NameN'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide
PubChem CID139635856
Molecular FormulaC20H24N4O7S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC NameN'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide
SMILESCCCCCNC(=O)C(=O)Nc1cc(NS(C)(=O)=O)c(Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O7S/c1-3-4-8-11-21-19(25)20(26)22-15-12-16(23-32(2,29)30)18(13-17(15)24(27)28)31-14-9-6-5-7-10-14/h5-7,9-10,12-13,23H,3-4,8,11H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyLKKSJIZIAYMPSO-UHFFFAOYSA-N
XLogP3.00
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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
methyl 6-[5-(methanesulfonamido)-2-nitro-4-phenoxyanilino]-6-oxohexanoate
CID 139618763
N-[4-(2-fluorophenoxy)-5-(methanesulfonamido)-2-nitrophenyl]acetamide
CID 139622066
2-chloro-N-[4-(2-chlorophenoxy)-5-(methanesulfonamido)-2-nitrophenyl]acetamide
CID 22406118
potassium N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 23696305
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983
N'-(2-cyanophenyl)-N-pentyloxamide
CID 7541464
2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 11329271
N-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide
CID 15233441
2-chloro-N-[3-(methanesulfonamido)-4-phenoxyphenyl]acetamide
CID 15285980
1-butyl-3-(2-phenoxyphenyl)urea
CID 604054
N-butyl-N'-(2-methoxyphenyl)oxamide
CID 2247832

Frequently Asked Questions

What is the IUPAC name of N'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide?
The IUPAC name of N'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide (CID 139635856) is N'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide.
What is the SMILES notation for N'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide?
The canonical SMILES for N'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide is CCCCCNC(=O)C(=O)Nc1cc(NS(C)(=O)=O)c(Oc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide?
The InChIKey is LKKSJIZIAYMPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O7S/c1-3-4-8-11-21-19(25)20(26)22-15-12-16(23-32(2,29)30)18(13-17(15)24(27)28)31-14-9-6-5-7-10-14/h5-7,9-10,12-13,23H,3-4,8,11H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide?
N'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide has a molecular weight of 464.50 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]-N-pentyloxamide is sourced from PubChem (CID 139635856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).