N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride

C10H16ClN3O4S — CID 119962275

IUPACN-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCCCN.Cl
InChIInChI=1S/C10H15N3O4S.ClH/c1-8-4-2-5-9(13(14)15)10(8)18(16,17)12-7-3-6-11;/h2,4-5,12H,3,6-7,11H2,1H3;1H
InChIKeyORIDVYXSTTWNMD-UHFFFAOYSA-N
MW309.77 g/mol
LogP0.95
Rot. Bonds6

About N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride

N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119962275) has the molecular formula C10H16ClN3O4S and a molecular weight of 309.77 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
PubChem CID119962275
Molecular FormulaC10H16ClN3O4S
Molecular Weight309.77 g/mol
Exact Mass309.06
IUPAC NameN-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCCCN.Cl
InChIInChI=1S/C10H15N3O4S.ClH/c1-8-4-2-5-9(13(14)15)10(8)18(16,17)12-7-3-6-11;/h2,4-5,12H,3,6-7,11H2,1H3;1H
InChIKeyORIDVYXSTTWNMD-UHFFFAOYSA-N
XLogP0.95
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 50.95
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

N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716089
2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide
CID 113357616
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 51080623
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 86780511
2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid
CID 79469714
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide
CID 115302908
N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide
CID 119998681

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride (CID 119962275) is N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCCCN.Cl.
What is the InChIKey of N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is ORIDVYXSTTWNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S.ClH/c1-8-4-2-5-9(13(14)15)10(8)18(16,17)12-7-3-6-11;/h2,4-5,12H,3,6-7,11H2,1H3;1H.
What are the key properties of N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride?
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 309.77 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119962275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).