ethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate

C16H25N3O6S — CID 119993010

IUPACethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate
SMILESCCCCC(CN)NS(=O)(=O)c1cc(C(=O)OCC)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O6S/c1-4-6-7-12(10-17)18-26(23,24)13-8-14(16(20)25-5-2)11(3)15(9-13)19(21)22/h8-9,12,18H,4-7,10,17H2,1-3H3
InChIKeyDHDMFWFQIZRHFX-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.88
Rot. Bonds10

About ethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate

ethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate (PubChem CID 119993010) has the molecular formula C16H25N3O6S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate
PubChem CID119993010
Molecular FormulaC16H25N3O6S
Molecular Weight387.46 g/mol
Exact Mass387.15
IUPAC Nameethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate
SMILESCCCCC(CN)NS(=O)(=O)c1cc(C(=O)OCC)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O6S/c1-4-6-7-12(10-17)18-26(23,24)13-8-14(16(20)25-5-2)11(3)15(9-13)19(21)22/h8-9,12,18H,4-7,10,17H2,1-3H3
InChIKeyDHDMFWFQIZRHFX-UHFFFAOYSA-N
XLogP1.88
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1-aminohexan-2-yl)-3-methoxy-4-nitrobenzenesulfonamide
CID 119993030
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 119992979
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119992978
N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide
CID 120712495
methyl 4-[[(2R)-1-aminohexan-2-yl]sulfamoyl]-2-chlorobenzoate
CID 124616613
5-(1-aminohexan-2-ylsulfamoyl)-2-methylbenzamide;hydrochloride
CID 119993235
N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86813393
N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 80696789
ethyl 4-(1-aminopentan-2-ylsulfamoyl)benzoate
CID 65192667
ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721539
N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 65193073
N-(1-aminohexan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119992961

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate?
The IUPAC name of ethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate (CID 119993010) is ethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate.
What is the SMILES notation for ethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate?
The canonical SMILES for ethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate is CCCCC(CN)NS(=O)(=O)c1cc(C(=O)OCC)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate?
The InChIKey is DHDMFWFQIZRHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O6S/c1-4-6-7-12(10-17)18-26(23,24)13-8-14(16(20)25-5-2)11(3)15(9-13)19(21)22/h8-9,12,18H,4-7,10,17H2,1-3H3.
What are the key properties of ethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate?
ethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate has a molecular weight of 387.46 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate is sourced from PubChem (CID 119993010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).