N-(2-chloroethylsulfamoyl)-4-nitroaniline

C8H10ClN3O4S — CID 15330055

IUPACN-(2-chloroethylsulfamoyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NS(=O)(=O)NCCCl)cc1
InChIInChI=1S/C8H10ClN3O4S/c9-5-6-10-17(15,16)11-7-1-3-8(4-2-7)12(13)14/h1-4,10-11H,5-6H2
InChIKeyOWROOLSJHWHHJU-UHFFFAOYSA-N
MW279.70 g/mol
LogP1.08
Rot. Bonds6

About N-(2-chloroethylsulfamoyl)-4-nitroaniline

N-(2-chloroethylsulfamoyl)-4-nitroaniline (PubChem CID 15330055) has the molecular formula C8H10ClN3O4S and a molecular weight of 279.70 g/mol. Its IUPAC name is N-(2-chloroethylsulfamoyl)-4-nitroaniline.

Molecular Properties

Compound NameN-(2-chloroethylsulfamoyl)-4-nitroaniline
PubChem CID15330055
Molecular FormulaC8H10ClN3O4S
Molecular Weight279.70 g/mol
Exact Mass279.01
IUPAC NameN-(2-chloroethylsulfamoyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NS(=O)(=O)NCCCl)cc1
InChIInChI=1S/C8H10ClN3O4S/c9-5-6-10-17(15,16)11-7-1-3-8(4-2-7)12(13)14/h1-4,10-11H,5-6H2
InChIKeyOWROOLSJHWHHJU-UHFFFAOYSA-N
XLogP1.08
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

3-[(4-nitrophenyl)sulfamoylamino]propanoic acid
CID 14363958
(4-nitrophenyl) N-(2-chloroethyl)sulfamate
CID 15330060
N-(4-nitrophenyl)ethanesulfonamide
CID 521811
N-(3-chloropropyl)-4-nitroaniline
CID 91619861
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
sodium;2-chloroacetate;1,4-dinitrobenzene
CID 88733321
N-(4-nitrophenyl)pyrimidine-2-sulfonamide
CID 172600186
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-bromo-4-nitroaniline
CID 54285277

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethylsulfamoyl)-4-nitroaniline?
The IUPAC name of N-(2-chloroethylsulfamoyl)-4-nitroaniline (CID 15330055) is N-(2-chloroethylsulfamoyl)-4-nitroaniline.
What is the SMILES notation for N-(2-chloroethylsulfamoyl)-4-nitroaniline?
The canonical SMILES for N-(2-chloroethylsulfamoyl)-4-nitroaniline is O=[N+]([O-])c1ccc(NS(=O)(=O)NCCCl)cc1.
What is the InChIKey of N-(2-chloroethylsulfamoyl)-4-nitroaniline?
The InChIKey is OWROOLSJHWHHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O4S/c9-5-6-10-17(15,16)11-7-1-3-8(4-2-7)12(13)14/h1-4,10-11H,5-6H2.
What are the key properties of N-(2-chloroethylsulfamoyl)-4-nitroaniline?
N-(2-chloroethylsulfamoyl)-4-nitroaniline has a molecular weight of 279.70 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethylsulfamoyl)-4-nitroaniline is sourced from PubChem (CID 15330055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).