2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide

C12H19N3O4S2 — CID 63963778

IUPAC2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
SMILESCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCSC
InChIInChI=1S/C12H19N3O4S2/c1-3-13-11-9-10(15(16)17)5-6-12(11)21(18,19)14-7-4-8-20-2/h5-6,9,13-14H,3-4,7-8H2,1-2H3
InChIKeyLVHVIXHDMUXPQC-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.06
Rot. Bonds9

About 2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide

2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide (PubChem CID 63963778) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
PubChem CID63963778
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
SMILESCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCSC
InChIInChI=1S/C12H19N3O4S2/c1-3-13-11-9-10(15(16)17)5-6-12(11)21(18,19)14-7-4-8-20-2/h5-6,9,13-14H,3-4,7-8H2,1-2H3
InChIKeyLVHVIXHDMUXPQC-UHFFFAOYSA-N
XLogP2.06
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
CID 63962710
4-nitro-N-propyl-2-(propylamino)benzenesulfonamide
CID 62148948
N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide
CID 62148698
N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62149900
2-(ethylamino)-4-nitrobenzenesulfonic acid
CID 14833051
N-(4-methoxybutyl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62158579
N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62413872
2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
CID 63960814
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665
2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 62150954
N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62147833
2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline
CID 103087579

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide (CID 63963778) is 2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide is CCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCSC.
What is the InChIKey of 2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide?
The InChIKey is LVHVIXHDMUXPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-3-13-11-9-10(15(16)17)5-6-12(11)21(18,19)14-7-4-8-20-2/h5-6,9,13-14H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide?
2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide has a molecular weight of 333.44 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 63963778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).