N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride

C13H22ClN3O5S — CID 119981158

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC.Cl
InChIInChI=1S/C13H21N3O5S.ClH/c1-4-13(5-2,9-14)15-22(19,20)12-8-10(16(17)18)6-7-11(12)21-3;/h6-8,15H,4-5,9,14H2,1-3H3;1H
InChIKeyRFTFWGPDWBLQML-UHFFFAOYSA-N
MW367.86 g/mol
LogP1.82
Rot. Bonds8

About N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119981158) has the molecular formula C13H22ClN3O5S and a molecular weight of 367.86 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID119981158
Molecular FormulaC13H22ClN3O5S
Molecular Weight367.86 g/mol
Exact Mass367.10
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC.Cl
InChIInChI=1S/C13H21N3O5S.ClH/c1-4-13(5-2,9-14)15-22(19,20)12-8-10(16(17)18)6-7-11(12)21-3;/h6-8,15H,4-5,9,14H2,1-3H3;1H
InChIKeyRFTFWGPDWBLQML-UHFFFAOYSA-N
XLogP1.82
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 51.82
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-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide
CID 119985029
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 63887807
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119981154
2-methoxy-5-nitro-N-propylbenzenesulfonamide
CID 43213176
2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide
CID 65042718
2-methoxy-N-[(2-methylpropan-2-yl)oxy]-5-nitrobenzenesulfonamide
CID 82723411
N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 119982430
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119991442
N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide
CID 63888398
N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822435
N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8823324
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride (CID 119981158) is N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride is CCC(CC)(CN)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is RFTFWGPDWBLQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S.ClH/c1-4-13(5-2,9-14)15-22(19,20)12-8-10(16(17)18)6-7-11(12)21-3;/h6-8,15H,4-5,9,14H2,1-3H3;1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 367.86 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119981158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).