2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate

C13H20N2O5S — CID 2244180

IUPAC2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate
SMILESCCN(CC)CCOS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H20N2O5S/c1-4-14(5-2)8-9-20-21(18,19)13-10-12(15(16)17)7-6-11(13)3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyAPSSVKAWSGYEKQ-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.95
Rot. Bonds8

About 2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate

2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate (PubChem CID 2244180) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate
PubChem CID2244180
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate
SMILESCCN(CC)CCOS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H20N2O5S/c1-4-14(5-2)8-9-20-21(18,19)13-10-12(15(16)17)7-6-11(13)3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyAPSSVKAWSGYEKQ-UHFFFAOYSA-N
XLogP1.95
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 47813204
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
CID 26946746
N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 100537791
N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
CID 100540982
2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-4-nitroaniline
CID 63691754
4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
CID 2339166
(1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate
CID 2197324
N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7937691

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate?
The IUPAC name of 2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate (CID 2244180) is 2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate?
The canonical SMILES for 2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate is CCN(CC)CCOS(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate?
The InChIKey is APSSVKAWSGYEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-4-14(5-2)8-9-20-21(18,19)13-10-12(15(16)17)7-6-11(13)3/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate?
2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate has a molecular weight of 316.38 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate is sourced from PubChem (CID 2244180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).