N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide

C12H19N3O4S — CID 120664804

IUPACN-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
SMILESCCN[C@H](C)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H19N3O4S/c1-4-13-9(2)8-14-20(18,19)12-7-5-6-11(10(12)3)15(16)17/h5-7,9,13-14H,4,8H2,1-3H3/t9-/m1/s1
InChIKeyRPZMTPPZGGTENM-SECBINFHSA-N
MW301.37 g/mol
LogP1.18
Rot. Bonds7

About N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide

N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide (PubChem CID 120664804) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
PubChem CID120664804
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
SMILESCCN[C@H](C)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H19N3O4S/c1-4-13-9(2)8-14-20(18,19)12-7-5-6-11(10(12)3)15(16)17/h5-7,9,13-14H,4,8H2,1-3H3/t9-/m1/s1
InChIKeyRPZMTPPZGGTENM-SECBINFHSA-N
XLogP1.18
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide
CID 96538006
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide
CID 46445130
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
CID 115363056
2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445
3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 120664929
N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide
CID 103858939
N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 120664943
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628675

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide (CID 120664804) is N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide is CCN[C@H](C)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide?
The InChIKey is RPZMTPPZGGTENM-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-4-13-9(2)8-14-20(18,19)12-7-5-6-11(10(12)3)15(16)17/h5-7,9,13-14H,4,8H2,1-3H3/t9-/m1/s1.
What are the key properties of N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide?
N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 120664804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).