2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride

C13H21ClN4O6S — CID 70413453

IUPAC2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride
SMILESCN(C)CCN(CCO)S(=O)(=O)c1cccc([N+](=O)[O-])c1C(N)=O.Cl
InChIInChI=1S/C13H20N4O6S.ClH/c1-15(2)6-7-16(8-9-18)24(22,23)11-5-3-4-10(17(20)21)12(11)13(14)19;/h3-5,18H,6-9H2,1-2H3,(H2,14,19);1H
InChIKeyOJTUGGHCAJDHSC-UHFFFAOYSA-N
MW396.85 g/mol
LogP-0.34
Rot. Bonds9

About 2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride

2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride (PubChem CID 70413453) has the molecular formula C13H21ClN4O6S and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride
PubChem CID70413453
Molecular FormulaC13H21ClN4O6S
Molecular Weight396.85 g/mol
Exact Mass396.09
IUPAC Name2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride
SMILESCN(C)CCN(CCO)S(=O)(=O)c1cccc([N+](=O)[O-])c1C(N)=O.Cl
InChIInChI=1S/C13H20N4O6S.ClH/c1-15(2)6-7-16(8-9-18)24(22,23)11-5-3-4-10(17(20)21)12(11)13(14)19;/h3-5,18H,6-9H2,1-2H3,(H2,14,19);1H
InChIKeyOJTUGGHCAJDHSC-UHFFFAOYSA-N
XLogP-0.34
TPSA147.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 5-0.34
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

(2S)-2-aminobutan-1-ol;N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 161349871
N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide
CID 115993466
N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61448426
3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid
CID 175359494
N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43577551
3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61007014
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
2-(2-hydroxyethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 11266237
2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973
3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid
CID 63743669
2-amino-N,N-bis(2-hydroxyethyl)-4-nitrobenzenesulfonamide
CID 62147107
2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
CID 112576925

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride?
The IUPAC name of 2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride (CID 70413453) is 2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride is CN(C)CCN(CCO)S(=O)(=O)c1cccc([N+](=O)[O-])c1C(N)=O.Cl.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride?
The InChIKey is OJTUGGHCAJDHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O6S.ClH/c1-15(2)6-7-16(8-9-18)24(22,23)11-5-3-4-10(17(20)21)12(11)13(14)19;/h3-5,18H,6-9H2,1-2H3,(H2,14,19);1H.
What are the key properties of 2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride?
2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride has a molecular weight of 396.85 g/mol, XLogP of -0.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-(2-hydroxyethyl)sulfamoyl]-6-nitrobenzamide;hydrochloride is sourced from PubChem (CID 70413453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).