2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide

C12H15ClN2O4S — CID 43389502

IUPAC2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
SMILESC=C(C)CN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN2O4S/c1-4-14(8-9(2)3)20(18,19)12-7-10(15(16)17)5-6-11(12)13/h5-7H,2,4,8H2,1,3H3
InChIKeyAWSSSNMALJKBKI-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.83
Rot. Bonds6

About 2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide

2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide (PubChem CID 43389502) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
PubChem CID43389502
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
SMILESC=C(C)CN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN2O4S/c1-4-14(8-9(2)3)20(18,19)12-7-10(15(16)17)5-6-11(12)13/h5-7H,2,4,8H2,1,3H3
InChIKeyAWSSSNMALJKBKI-UHFFFAOYSA-N
XLogP2.83
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide
CID 61045394
methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
CID 52575980
2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid
CID 61012923
N-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide
CID 31066498
2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135596128
2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid
CID 104654355
methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate
CID 113225434
2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 61113089
N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide
CID 114265138
2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline
CID 133439166
2-chloro-N,N-diethyl-5-methylsulfonylbenzenesulfonamide
CID 35290992
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-nitrobenzenesulfonamide
CID 54878677

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide (CID 43389502) is 2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide is C=C(C)CN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide?
The InChIKey is AWSSSNMALJKBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-4-14(8-9(2)3)20(18,19)12-7-10(15(16)17)5-6-11(12)13/h5-7H,2,4,8H2,1,3H3.
What are the key properties of 2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide?
2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide has a molecular weight of 318.78 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 43389502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).