N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride

C9H14ClN3O5S — CID 119960042

IUPACN-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
SMILESCOc1cc(S(=O)(=O)NCCN)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C9H13N3O5S.ClH/c1-17-9-6-7(2-3-8(9)12(13)14)18(15,16)11-5-4-10;/h2-3,6,11H,4-5,10H2,1H3;1H
InChIKeySFHNHBPYVMSCOF-UHFFFAOYSA-N
MW311.75 g/mol
LogP0.26
Rot. Bonds6

About N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride

N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119960042) has the molecular formula C9H14ClN3O5S and a molecular weight of 311.75 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID119960042
Molecular FormulaC9H14ClN3O5S
Molecular Weight311.75 g/mol
Exact Mass311.03
IUPAC NameN-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
SMILESCOc1cc(S(=O)(=O)NCCN)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C9H13N3O5S.ClH/c1-17-9-6-7(2-3-8(9)12(13)14)18(15,16)11-5-4-10;/h2-3,6,11H,4-5,10H2,1H3;1H
InChIKeySFHNHBPYVMSCOF-UHFFFAOYSA-N
XLogP0.26
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide
CID 119973555
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966293
N-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974146
N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119983590
N-(1-aminohexan-2-yl)-3-methoxy-4-nitrobenzenesulfonamide
CID 119993030
N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706130
N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide
CID 119983591
N-(3-aminopropyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 120706784
3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide
CID 120896521
N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide
CID 120583734

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride (CID 119960042) is N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride is COc1cc(S(=O)(=O)NCCN)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is SFHNHBPYVMSCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5S.ClH/c1-17-9-6-7(2-3-8(9)12(13)14)18(15,16)11-5-4-10;/h2-3,6,11H,4-5,10H2,1H3;1H.
What are the key properties of N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride?
N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 311.75 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119960042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).