N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride

C13H22ClN3O5S — CID 119991442

IUPACN-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CC(C)(C)CN.Cl
InChIInChI=1S/C13H21N3O5S.ClH/c1-13(2,8-14)9-15(3)22(19,20)12-7-10(16(17)18)5-6-11(12)21-4;/h5-7H,8-9,14H2,1-4H3;1H
InChIKeyZIJGOJTUKCPCCW-UHFFFAOYSA-N
MW367.86 g/mol
LogP1.63
Rot. Bonds7

About N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119991442) has the molecular formula C13H22ClN3O5S and a molecular weight of 367.86 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID119991442
Molecular FormulaC13H22ClN3O5S
Molecular Weight367.86 g/mol
Exact Mass367.10
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CC(C)(C)CN.Cl
InChIInChI=1S/C13H21N3O5S.ClH/c1-13(2,8-14)9-15(3)22(19,20)12-7-10(16(17)18)5-6-11(12)21-4;/h5-7H,8-9,14H2,1-4H3;1H
InChIKeyZIJGOJTUKCPCCW-UHFFFAOYSA-N
XLogP1.63
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 51.63
H-Bond Donors ≤ 51
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-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide
CID 79646526
N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide
CID 79645775
N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967
N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 119982430
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methylbenzenesulfonamide
CID 79652521
N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide
CID 79653090
N-(3-amino-2,2-dimethylpropyl)-2,5-dichloro-4-methoxy-N-methylbenzenesulfonamide;hydrochloride
CID 119991685
N-(3-amino-2,2-dimethylpropyl)-3-fluoro-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 120712215
N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 119981158
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
CID 79648197
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119991822

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride (CID 119991442) is N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CC(C)(C)CN.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is ZIJGOJTUKCPCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S.ClH/c1-13(2,8-14)9-15(3)22(19,20)12-7-10(16(17)18)5-6-11(12)21-4;/h5-7H,8-9,14H2,1-4H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 367.86 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119991442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).