6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate

C14H20N2O6S — CID 101182863

IUPAC6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O6S/c1-23(20,21)22-11-5-3-2-4-10-15-14(17)12-6-8-13(9-7-12)16(18)19/h6-9H,2-5,10-11H2,1H3,(H,15,17)
InChIKeyQOTSWSHMIVZJKS-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.86
Rot. Bonds10

About 6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate

6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate (PubChem CID 101182863) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is 6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate.

Molecular Properties

Compound Name6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate
PubChem CID101182863
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Name6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O6S/c1-23(20,21)22-11-5-3-2-4-10-15-14(17)12-6-8-13(9-7-12)16(18)19/h6-9H,2-5,10-11H2,1H3,(H,15,17)
InChIKeyQOTSWSHMIVZJKS-UHFFFAOYSA-N
XLogP1.86
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 23358530
CID 23358530
N-[2-(methanesulfonamido)ethyl]-4-nitrobenzamide
CID 40718557
8-(4-nitrophenoxy)octyl methanesulfonate
CID 177068019
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
N-(3-methoxypropyl)-4-[(4-nitrobenzoyl)amino]benzamide
CID 17204997
4-nitro-N-(7-nitro-6-oxoheptyl)benzamide
CID 2345171
N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide
CID 114171314
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640
methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
CID 142721853
tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium
CID 9089828

Frequently Asked Questions

What is the IUPAC name of 6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate?
The IUPAC name of 6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate (CID 101182863) is 6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate.
What is the SMILES notation for 6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate?
The canonical SMILES for 6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate is CS(=O)(=O)OCCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate?
The InChIKey is QOTSWSHMIVZJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-23(20,21)22-11-5-3-2-4-10-15-14(17)12-6-8-13(9-7-12)16(18)19/h6-9H,2-5,10-11H2,1H3,(H,15,17).
What are the key properties of 6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate?
6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate has a molecular weight of 344.39 g/mol, XLogP of 1.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate is sourced from PubChem (CID 101182863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).