2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride

C12H20ClN3O4S — CID 120716089

IUPAC2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1c(C)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H19N3O4S.ClH/c1-3-7-13-8-9-14-20(18,19)12-10(2)5-4-6-11(12)15(16)17;/h4-6,13-14H,3,7-9H2,1-2H3;1H
InChIKeyUIQQKQMNHZSELE-UHFFFAOYSA-N
MW337.83 g/mol
LogP1.60
Rot. Bonds8

About 2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride

2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride (PubChem CID 120716089) has the molecular formula C12H20ClN3O4S and a molecular weight of 337.83 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
PubChem CID120716089
Molecular FormulaC12H20ClN3O4S
Molecular Weight337.83 g/mol
Exact Mass337.09
IUPAC Name2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1c(C)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H19N3O4S.ClH/c1-3-7-13-8-9-14-20(18,19)12-10(2)5-4-6-11(12)15(16)17;/h4-6,13-14H,3,7-9H2,1-2H3;1H
InChIKeyUIQQKQMNHZSELE-UHFFFAOYSA-N
XLogP1.60
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716435
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide
CID 113357616
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid
CID 79469714
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716521
2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide
CID 115302908
N-[2-(ethylamino)ethyl]-2-fluoro-6-methylbenzenesulfonamide;hydrochloride
CID 120708897
4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716331

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride (CID 120716089) is 2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride is CCCNCCNS(=O)(=O)c1c(C)cccc1[N+](=O)[O-].Cl.
What is the InChIKey of 2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is UIQQKQMNHZSELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S.ClH/c1-3-7-13-8-9-14-20(18,19)12-10(2)5-4-6-11(12)15(16)17;/h4-6,13-14H,3,7-9H2,1-2H3;1H.
What are the key properties of 2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 337.83 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120716089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).